The synthesis of new 4-imino-4H-chromeno[2,3-d]pyrimidin-3(5H)-amine in four steps including one step under microwave dielectric heating is reported. The structural identity of the synthesized compounds was establishe...The synthesis of new 4-imino-4H-chromeno[2,3-d]pyrimidin-3(5H)-amine in four steps including one step under microwave dielectric heating is reported. The structural identity of the synthesized compounds was established according to their spectroscopic analysis, such as FT-IR, NMR and mass spectroscopy. These new compounds were tested for their antiproliferative activities on seven representative human tumoral cell lines (Huh7 D12, Caco2, MDA-MB231, MDA-MB468, HCT116, PC3 and MCF7) and also on fibroblasts. Among them, only the compounds 6c showed micromolar cytotoxic activity on tumor cell lines (1.8 50 50 > 25 μM). Finally, in silico ADMET studies ware performed to investigate the possibility of using of the identified compound 6c as potential anti-tumor compound.展开更多
An efficient and environmentally benign procedure for the reactions of three components condensation of sali- cylaldehyde and two different CH acids to give 2-amino-4H-chromenes catalyzed by a series of basic-function...An efficient and environmentally benign procedure for the reactions of three components condensation of sali- cylaldehyde and two different CH acids to give 2-amino-4H-chromenes catalyzed by a series of basic-functional- ized ionic liquids was reported. The most possible reaction pathway was proposed for the first time by performing density functional theory （DFT） calculations. Both cation and anion of [Bmim]OH have a cooperative effect on the reaction. [Bmim]＋ increases the electrophilicity of salicylaldehyde via intermolecular hydrogen bonds, while OH deprives proton of two CH acids to strengthen their nucleophilic ability.展开更多
This research deals with an investigation of the adsorption of two acids, namely, 5-amino- 2-chlorotoluene-4-sulfonic and chlorhydric acids from their solution onto weakly basic resin. The screening of res-ins, kineti...This research deals with an investigation of the adsorption of two acids, namely, 5-amino- 2-chlorotoluene-4-sulfonic and chlorhydric acids from their solution onto weakly basic resin. The screening of res-ins, kinetics, and isotherm were studied. The results indicate that the D301R is more appropriate for the removal of acids from solution. The adsorption of acids obeys Langmuir isotherm and the first-order kinetics model. Sorptive affinity of the two acids on D301R was found to be in the order of 5-amino-2-chlorotoluene-4-sulfonic acid> chlorhydric acid. Thermodynamic parameters for the adsorption of acids were calculated and discussed. The maxi-mum removal of acids was observed around 97% and 76% at 25℃ for 5-amino-2-chlorotoluene-4-sulfonic acid and chlorhydric acid , respectively.展开更多
A facile procedure for the synthesis of 3-（2′-amino-3′-cyano-4′-arylpyrid-6′-yl） coumarins are being reported starting from 3- acetylcoumarin, aromatic aldehydes and malononitrile. The reactions were carried out...A facile procedure for the synthesis of 3-（2′-amino-3′-cyano-4′-arylpyrid-6′-yl） coumarins are being reported starting from 3- acetylcoumarin, aromatic aldehydes and malononitrile. The reactions were carried out on microwave irradiation in good yield with short time and easy work-up. The structures of all the compounds have been confirmed on the basis of their analytical, IR, ^1H NMR, and mass spectral data.展开更多
A facile, high yielding green chemical synthetic protocol adaptable to the parallel synthesis of a library of potentially bioactive 2-amino-4-arylthiazoles is reported herein. The methodology involves the condensation...A facile, high yielding green chemical synthetic protocol adaptable to the parallel synthesis of a library of potentially bioactive 2-amino-4-arylthiazoles is reported herein. The methodology involves the condensation of various aracyl bromides with N-arylthioureas under MWI using water as solvent, to yield pure products (81%-97%) in very short reaction times (1-20 min).展开更多
The title compound 1-（3-amino-[1,2,4]triazol-1-yl）-3,3-dimethyl-butan-2-one（3） was synthesized by Hofmann-alkylation reaction of 1-chloro-3,3-dimethyl-butan-2-one（1） and ~1H-[1,2,4]triazol-3-ylamine（2） with eq...The title compound 1-（3-amino-[1,2,4]triazol-1-yl）-3,3-dimethyl-butan-2-one（3） was synthesized by Hofmann-alkylation reaction of 1-chloro-3,3-dimethyl-butan-2-one（1） and ~1H-[1,2,4]triazol-3-ylamine（2） with equal amount of K_2CO_3 as acid acceptor. The structure of compound 3 was characterized by ~1H NMR, 13 C NMR, HRMS and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group P21/n with a = 5.7227（8）, b = 27.924（4）, c = 6.2282（7） ？, β = 101.892（11）°, V = 973.9（2） ？~3, Z = 4, T = 180.00（10） K, μ（MoKα） = 0.087 mm^（-1）, Dc = 1.243 g/cm^3, 3832 reflections measured（3.648≤θ≤26.022°）, 1916 unique reflections（Rint = 0.0359, Rsigma = 0.0572） used in all calculations. The final R = 0.0557（I 〉 2σ（I）） and w R = 0.1276（all data）. Bioassay showed that 3 displayed excellent activity as plant growth regulator with inducing lateral root formation and enhancing primary root elongation at 0.27 mmol/L（50 ppm） in soybeen（He Feng-50）. Good water solubility was found with 50 mg in 1 m L of water. Therefore, application of 3 in agriculture is more environmentally friendly due to cosolvent-free condition, and results in improved abiotic-stress tolerance by affecting the root growth. And furthermore, it can be used as a precursor to investigate the function of regulating plant root growth.展开更多
The title compound (Ag2F6O4N8C12H16, Mr = 666.07) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction method. It crystallizes in orthorhombic, space group Fddd with cell parame...The title compound (Ag2F6O4N8C12H16, Mr = 666.07) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction method. It crystallizes in orthorhombic, space group Fddd with cell parameters: a = 12.2718(1), b = 23.3229(1), c = 29.1918(1) ? V = 8355.10(8) 3, Z = 16, Dc = 2.118 g/cm3, F(000) = 5184 and m = 1.966 mm-1. The structure was solved by direct methods and refined by full-matrix least-squares methods. The final R = 0.0624 and Rw = 0.1699 for 1584 observed reflections with I ≥ 2.0s(I). The molecular structure consists of two trigonal silver atoms bridged by double triazole ligands. The distance between the two silver atoms Ag(1)…Ag(1A) is 3.475(2) ?展开更多
Objective To study the adsorption of 5-Amino-2-chlorotoluene-4-sulfonic (CLT) and chlorhydric (HCl) acids from wastewater by weakly basic resin. Methods The kinetics and isotherm were studied. Thermodynamic parameters...Objective To study the adsorption of 5-Amino-2-chlorotoluene-4-sulfonic (CLT) and chlorhydric (HCl) acids from wastewater by weakly basic resin. Methods The kinetics and isotherm were studied. Thermodynamic parameters for the adsorption of acids were calculated and discussed. Results The adsorption of CLT and HCl acids followed Langmuir isotherm and the first-order kinetics model. Conclusion The adsorptive affinity of the two acids on D301R is in the order of CLT acid 〉 HCl acid. CLT and HCl acids can be separated.展开更多
Two new alkaline earth metal coordination polymers constructed from the deriva-tive of 1,2,4-triazole are presented herein,namely,{[Sr（AmTAZAc）2（H2O）]}（1） and {[Ba（AmTAZAc）2（H2O）]}（2）（AmTAZAc = 3-amino-1H...Two new alkaline earth metal coordination polymers constructed from the deriva-tive of 1,2,4-triazole are presented herein,namely,{[Sr（AmTAZAc）2（H2O）]}（1） and {[Ba（AmTAZAc）2（H2O）]}（2）（AmTAZAc = 3-amino-1H-1,2,4-triazole-5-carboxylate）,which have been synthesized by using the layering method and structurally characterized by elemental analysis,IR,and single-crystal X-ray diffraction.Complexes 1 and 2 are isostructural,and both crystallize in the orthorhombic system,space group Fdd2.X-ray structural analysis shows that 1 or 2 has an intriguing 3-D infinite network of（318.438.510） topology based on a 2-D sheet structure of（4,4） net.The result shows that noncovalent interactions play an important role in strengthening the whole structures of the compounds.展开更多
Two new Mannich and Schiff base ligands namely： （1-（3＇-amino-methyl-1＇（H）-1＇,2＇,4＇-triazole）-3-（1＇（H）-l＇,2＇,4＇- triazole-3＇-yl） iminoisatin （Lt） and l-morpholinomethyl-3-（1＇（H）-1＇,2＇,4＇-tr...Two new Mannich and Schiff base ligands namely： （1-（3＇-amino-methyl-1＇（H）-1＇,2＇,4＇-triazole）-3-（1＇（H）-l＇,2＇,4＇- triazole-3＇-yl） iminoisatin （Lt） and l-morpholinomethyl-3-（1＇（H）-1＇,2＇,4＇-triazolyl）iminoisatin （LII） were prepared from condensation reaction of the new Schiff base 3-（l＇（H）-l＇,2＇,4＇-triazole-3＇-yl）iminoisatin （SBH） （0.01 mol） with formaldehyde and 3-amino-l,2,4-triazole （3-At） or with formaldehyde and morpholine （0.01 mole each） respectively. Structures were characterized by tH NMR, CHN analyses, mass spectra and IR spectra. Metal complexes were synthesized by heating each ligand （0.02 mo with metal salts （0.01 moo in ethanol or ethanol： acetone mixture respectively. The formula of metal complexes were suggested depending on CHN and thermal analyses, metal and chloride contents, IR and UV-visible spectra, magnetic moments （laefr） and conductivity measurements. All complexes were of octahedral geometry except palladium （II） complexes which were square planar. The two ligands and some selected metal complexes showed various antibacterial and cytotoxic effects.展开更多
The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-（2-methoxyphenyl）-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by densit...The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-（2-methoxyphenyl）-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.展开更多
A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimen...A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. The stability constant recorded high values indicating the high stability of the formed complex. In chloroform, ethanol, methanol and acetonitrile were found the stoichiometric ratio 1:1. The solid complex was prepared and characterized by different spectroscopy techniques. FTIR, 1H and 13C NMR studies supported the presence of proton and charge transfers in the formed complex. Complemented with experimental results, molecular modelling using the density functional theory (DFT) calculations was carried out in the gas, chloroform and methanol phases where the existence of charge and hydrogen transfers. Finally, a good consistency between experimental and theoretical calculations was found confirming that the applied basis set is the suitable one for the system under investigation.展开更多
A series of 2-amino-4H-pyran-3-carbonitrile derivatives were designed and synthesized. Their antitubercular activities were evaluated against autoluminescent M. tuberculosis H37Ra and standard strain M. tuberculosis H...A series of 2-amino-4H-pyran-3-carbonitrile derivatives were designed and synthesized. Their antitubercular activities were evaluated against autoluminescent M. tuberculosis H37Ra and standard strain M. tuberculosis H37Rv. No obvious antitubercular activities could be observed (MIC > 10 ug/mL). The results are in sharp contrast with the previously reported data.展开更多
An environmental benign procedure for synthesis of 2-(N-formyl)-5-aryl/aryloxymethyl-1,3,4-thiadiazoles has been developed by reaction of 2-amino-5-aryl/aryloxymethyl-1,3,4-thiadiazoles with formic acid in PEG-400.The...An environmental benign procedure for synthesis of 2-(N-formyl)-5-aryl/aryloxymethyl-1,3,4-thiadiazoles has been developed by reaction of 2-amino-5-aryl/aryloxymethyl-1,3,4-thiadiazoles with formic acid in PEG-400.The key advantages of this protocol are the shorter reaction time,higher yields,lower cost,simple workup,and environment-friendly compared to conventional organic solvent reaction.The present method does not involve any hazardous organic solvent or catalyst.展开更多
A highly efficient and environmentally benign protocol for the synthesis of 2-amino-5,7-dimethoxy-4- aryl/alkyl-4H-chromene-3-carbonitrile derivatives by one-pot three-component coupling reacting of aromatic aldehydes...A highly efficient and environmentally benign protocol for the synthesis of 2-amino-5,7-dimethoxy-4- aryl/alkyl-4H-chromene-3-carbonitrile derivatives by one-pot three-component coupling reacting of aromatic aldehydes, malononitrile and 3,5-dimethoxy phenol under reflux condition has been developed in aqueous EtOH media using Na2O-Al2O3-P2O5 glass-ceramic system.展开更多
The title compound （R）-N′-[2-（4-methoxy-6-chloro）-pyrimidyl]-N-[3-methyl-2-（4- chlorophenyl）butyryl]-urea has been synthesized, and its crystal structure and biological behaviors were studied. Crystallographic ...The title compound （R）-N′-[2-（4-methoxy-6-chloro）-pyrimidyl]-N-[3-methyl-2-（4- chlorophenyl）butyryl]-urea has been synthesized, and its crystal structure and biological behaviors were studied. Crystallographic data： C17H18C12N4O3, Mr = 397.25, monoclinic, space group P21/c, a = 12.331（2）, b = 14.025（3）, c = 23.085（5） A, β = 99.607（4）°, Z = 8, V = 3936.2（13） A3, Dc = 1.341 g/cm^3, F（000） = 1648, R = 0.0718, wR = 0.1585 and/t（MoKα） = 0.353 mm^-1. The preliminary biological tests showed that the title compound has definite insecticidal and fungicidal activities.展开更多
A series of novel unsymmetrical N-（4-oxo-2-phenyl-3（4H）-quinazolinoyl）-N-（aryl） acetamidines was synthesized by reacting ethyl（1H）-N-（4-oxo-2-phenylquinazolin-3（4H）-y1）ethanimidoate（2） and suitable react...A series of novel unsymmetrical N-（4-oxo-2-phenyl-3（4H）-quinazolinoyl）-N-（aryl） acetamidines was synthesized by reacting ethyl（1H）-N-（4-oxo-2-phenylquinazolin-3（4H）-y1）ethanimidoate（2） and suitable reactive aromatic amines.Structures＇ determination of the synthesized compounds was carried out using spectroscopic techniques including IR,~1H NMR,and mass spectrometry. Structural effects on reactivity were also studied.展开更多
The title compound C18H18N4OS has been synthesized by the reaction of 3-（2-hydroxy- benzyl）-4-amino-（1H）-1,2,4-triazole-5-thione with 4-isopropylbenzaldehyde in ethanol and characterized by IR, ^1H NMR spectra and...The title compound C18H18N4OS has been synthesized by the reaction of 3-（2-hydroxy- benzyl）-4-amino-（1H）-1,2,4-triazole-5-thione with 4-isopropylbenzaldehyde in ethanol and characterized by IR, ^1H NMR spectra and elemental analysis. Its structure was determined by X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 11.605（2）, b = 7.401（1）, c = 20.339（2） A, β= 103.05（2）°, V= 1701.8（4） A^3, Z = 4, Mr = 338.42,μ = 0.202 mm^-1, Dc = 1.321 g/cm^3 and F（000） = 712. The structure was solved by direct methods and refined to R = 0.0428 and wR = 0.1069. Due to the intramolecular O-H…N hydrogen bond and π-π stacking interactions between the benzene （C（1）～C（6）） and triazole rings, the two planes are essentially coplanar. Their biological activities have been measured, showing this type of compound has certain antibacterial activity for Staphylococous aureus and Bacillus subtilis. Based on the quantum chemistry calculation at the RHF/6-31G level, the frontier orbitals and electrostatic potential of the title compound were also discussed.展开更多
Our previous research showed that aliphatic amines were put in order of high reactivity as “ethylamine > ammonia > t-butylamine > diethylamine” on the aromatic nucleophilic substitution of 1-dimetylamino-2,...Our previous research showed that aliphatic amines were put in order of high reactivity as “ethylamine > ammonia > t-butylamine > diethylamine” on the aromatic nucleophilic substitution of 1-dimetylamino-2,4-bis(trifluoroacetyl)-naphthalene 1 in acetonitrile. The DFT calculation study (B3LYP/6-31G* with solvation model) for the reactions of 1 with above four amines rationally explained the difference of each amines reactivity based on the energies of their Meisenheimer complexes 3 which are assumed to formed as the reaction intermediates in the course of the reaction giving the corresponding N-N exchange products 2. Intramolecular hydrogen bond between amino proton in 1-amino group and carbonyl oxygen in 2-trifluoroacetyl group stabilizes Meisenheimer complexes 3 effectively, and accelerates the substitution reaction from 1 to 2. Our calculation results also predicted that the above order of amines is also true if less polar toluene is used as a solvent instead of acetonitrile even though more enhanced conditions are required.展开更多
The title compound ethyl 2-（6-（1,3-dioxo-4,5,6,7-tetrahydro-lH-isoindol-2（3H）- yl）-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4（3H）-yl） butanoate 3 was synthesized by the reaction of ethyl 2-（6-amino-7-fluoro-3-ox...The title compound ethyl 2-（6-（1,3-dioxo-4,5,6,7-tetrahydro-lH-isoindol-2（3H）- yl）-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4（3H）-yl） butanoate 3 was synthesized by the reaction of ethyl 2-（6-amino-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4（3H）-yl） butanoate with 4,5,6,7- tetraydrophthalic anhydride, and its structure was determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P2 1/n with a = 9.3469（2）, b = 16.7715（5）, c = 13.7153（4） A, β= 104.9680（10）°, μ = 0.107 mm^-1, Mr = 430.42, V= 2077.08（10） ,A3, Z= 4, Dc = 1.376 g/cm3, F（000） = 904, T= 296（2） K, R = 0.0508 and wR = 0.1478.展开更多
文摘The synthesis of new 4-imino-4H-chromeno[2,3-d]pyrimidin-3(5H)-amine in four steps including one step under microwave dielectric heating is reported. The structural identity of the synthesized compounds was established according to their spectroscopic analysis, such as FT-IR, NMR and mass spectroscopy. These new compounds were tested for their antiproliferative activities on seven representative human tumoral cell lines (Huh7 D12, Caco2, MDA-MB231, MDA-MB468, HCT116, PC3 and MCF7) and also on fibroblasts. Among them, only the compounds 6c showed micromolar cytotoxic activity on tumor cell lines (1.8 50 50 > 25 μM). Finally, in silico ADMET studies ware performed to investigate the possibility of using of the identified compound 6c as potential anti-tumor compound.
文摘An efficient and environmentally benign procedure for the reactions of three components condensation of sali- cylaldehyde and two different CH acids to give 2-amino-4H-chromenes catalyzed by a series of basic-functional- ized ionic liquids was reported. The most possible reaction pathway was proposed for the first time by performing density functional theory （DFT） calculations. Both cation and anion of [Bmim]OH have a cooperative effect on the reaction. [Bmim]＋ increases the electrophilicity of salicylaldehyde via intermolecular hydrogen bonds, while OH deprives proton of two CH acids to strengthen their nucleophilic ability.
基金Supported by the Natural Science Foundation of Jilin Province (No.990337).
文摘This research deals with an investigation of the adsorption of two acids, namely, 5-amino- 2-chlorotoluene-4-sulfonic and chlorhydric acids from their solution onto weakly basic resin. The screening of res-ins, kinetics, and isotherm were studied. The results indicate that the D301R is more appropriate for the removal of acids from solution. The adsorption of acids obeys Langmuir isotherm and the first-order kinetics model. Sorptive affinity of the two acids on D301R was found to be in the order of 5-amino-2-chlorotoluene-4-sulfonic acid> chlorhydric acid. Thermodynamic parameters for the adsorption of acids were calculated and discussed. The maxi-mum removal of acids was observed around 97% and 76% at 25℃ for 5-amino-2-chlorotoluene-4-sulfonic acid and chlorhydric acid , respectively.
基金the Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials for financial support(No.JSKC07041).
文摘A facile procedure for the synthesis of 3-（2′-amino-3′-cyano-4′-arylpyrid-6′-yl） coumarins are being reported starting from 3- acetylcoumarin, aromatic aldehydes and malononitrile. The reactions were carried out on microwave irradiation in good yield with short time and easy work-up. The structures of all the compounds have been confirmed on the basis of their analytical, IR, ^1H NMR, and mass spectral data.
文摘A facile, high yielding green chemical synthetic protocol adaptable to the parallel synthesis of a library of potentially bioactive 2-amino-4-arylthiazoles is reported herein. The methodology involves the condensation of various aracyl bromides with N-arylthioureas under MWI using water as solvent, to yield pure products (81%-97%) in very short reaction times (1-20 min).
基金supported by the National Natural Science Foundation of China(No.2012BAD20B04)
文摘The title compound 1-（3-amino-[1,2,4]triazol-1-yl）-3,3-dimethyl-butan-2-one（3） was synthesized by Hofmann-alkylation reaction of 1-chloro-3,3-dimethyl-butan-2-one（1） and ~1H-[1,2,4]triazol-3-ylamine（2） with equal amount of K_2CO_3 as acid acceptor. The structure of compound 3 was characterized by ~1H NMR, 13 C NMR, HRMS and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic system, space group P21/n with a = 5.7227（8）, b = 27.924（4）, c = 6.2282（7） ？, β = 101.892（11）°, V = 973.9（2） ？~3, Z = 4, T = 180.00（10） K, μ（MoKα） = 0.087 mm^（-1）, Dc = 1.243 g/cm^3, 3832 reflections measured（3.648≤θ≤26.022°）, 1916 unique reflections（Rint = 0.0359, Rsigma = 0.0572） used in all calculations. The final R = 0.0557（I 〉 2σ（I）） and w R = 0.1276（all data）. Bioassay showed that 3 displayed excellent activity as plant growth regulator with inducing lateral root formation and enhancing primary root elongation at 0.27 mmol/L（50 ppm） in soybeen（He Feng-50）. Good water solubility was found with 50 mg in 1 m L of water. Therefore, application of 3 in agriculture is more environmentally friendly due to cosolvent-free condition, and results in improved abiotic-stress tolerance by affecting the root growth. And furthermore, it can be used as a precursor to investigate the function of regulating plant root growth.
基金This project was financially supported by the Chinese Postdoctoral Science Foundation the National Natural Science Foundation of China and the Natural Science Foundation of Fujian Province and CAS
文摘The title compound (Ag2F6O4N8C12H16, Mr = 666.07) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction method. It crystallizes in orthorhombic, space group Fddd with cell parameters: a = 12.2718(1), b = 23.3229(1), c = 29.1918(1) ? V = 8355.10(8) 3, Z = 16, Dc = 2.118 g/cm3, F(000) = 5184 and m = 1.966 mm-1. The structure was solved by direct methods and refined by full-matrix least-squares methods. The final R = 0.0624 and Rw = 0.1699 for 1584 observed reflections with I ≥ 2.0s(I). The molecular structure consists of two trigonal silver atoms bridged by double triazole ligands. The distance between the two silver atoms Ag(1)…Ag(1A) is 3.475(2) ?
基金The study was supported by the Nature Science Foundation of Jilin Province (No. 990337).
文摘Objective To study the adsorption of 5-Amino-2-chlorotoluene-4-sulfonic (CLT) and chlorhydric (HCl) acids from wastewater by weakly basic resin. Methods The kinetics and isotherm were studied. Thermodynamic parameters for the adsorption of acids were calculated and discussed. Results The adsorption of CLT and HCl acids followed Langmuir isotherm and the first-order kinetics model. Conclusion The adsorptive affinity of the two acids on D301R is in the order of CLT acid 〉 HCl acid. CLT and HCl acids can be separated.
基金Supported by the National Natural Science Foundation of China (Nos. 20771006 and 20901004)
文摘Two new alkaline earth metal coordination polymers constructed from the deriva-tive of 1,2,4-triazole are presented herein,namely,{[Sr（AmTAZAc）2（H2O）]}（1） and {[Ba（AmTAZAc）2（H2O）]}（2）（AmTAZAc = 3-amino-1H-1,2,4-triazole-5-carboxylate）,which have been synthesized by using the layering method and structurally characterized by elemental analysis,IR,and single-crystal X-ray diffraction.Complexes 1 and 2 are isostructural,and both crystallize in the orthorhombic system,space group Fdd2.X-ray structural analysis shows that 1 or 2 has an intriguing 3-D infinite network of（318.438.510） topology based on a 2-D sheet structure of（4,4） net.The result shows that noncovalent interactions play an important role in strengthening the whole structures of the compounds.
文摘Two new Mannich and Schiff base ligands namely： （1-（3＇-amino-methyl-1＇（H）-1＇,2＇,4＇-triazole）-3-（1＇（H）-l＇,2＇,4＇- triazole-3＇-yl） iminoisatin （Lt） and l-morpholinomethyl-3-（1＇（H）-1＇,2＇,4＇-triazolyl）iminoisatin （LII） were prepared from condensation reaction of the new Schiff base 3-（l＇（H）-l＇,2＇,4＇-triazole-3＇-yl）iminoisatin （SBH） （0.01 mol） with formaldehyde and 3-amino-l,2,4-triazole （3-At） or with formaldehyde and morpholine （0.01 mole each） respectively. Structures were characterized by tH NMR, CHN analyses, mass spectra and IR spectra. Metal complexes were synthesized by heating each ligand （0.02 mo with metal salts （0.01 moo in ethanol or ethanol： acetone mixture respectively. The formula of metal complexes were suggested depending on CHN and thermal analyses, metal and chloride contents, IR and UV-visible spectra, magnetic moments （laefr） and conductivity measurements. All complexes were of octahedral geometry except palladium （II） complexes which were square planar. The two ligands and some selected metal complexes showed various antibacterial and cytotoxic effects.
基金Project supported by the Scientific and Technological Research Program of Chongqing Municipal Education Commission(KJ1601215,KJ15012002)the Ministry of Education “Chunhui Plan”(Z2016177)
文摘The reaction mechanism of 2-methoxybenzaldehyde, 4-bromo-indanone, malononitrile and ammonium acetate one-pot to form 6-（2-methoxyphenyl）-2-amino-6-bromo-5 Hindeno[1,2-b]pyridine-3-carbonitrile was studied by density functional theory. The geometries of the reactants, transition states, intermediates and products were optimized at the PW91/DNP level. Vibration analysis was carried out to confirm the transition state structure. Reaction pathways were investigated in this study. The result indicates that the reaction Re→ TSB1→IMB1→ TSB2→ IMB2→TSB3→IMB3→TSB4→IMB4→TSB5→IMB5→TSB6→IMB6→TSB7→IMB7→ TSB8→IMB8→TSB9→IMB9→P2 is the main pathway, the activation energy of which is the lowest. The dominant product predicted theoretically is in agreement with the experiment results.
文摘A charge transfer hydrogen bonded complex between the electron donor (proton acceptor) 2-amino-4,6-dimethylpyridine with the electron acceptor (proton donor) chloranilic acid has been synthesized and studied experimentally and theoretically. The stability constant recorded high values indicating the high stability of the formed complex. In chloroform, ethanol, methanol and acetonitrile were found the stoichiometric ratio 1:1. The solid complex was prepared and characterized by different spectroscopy techniques. FTIR, 1H and 13C NMR studies supported the presence of proton and charge transfers in the formed complex. Complemented with experimental results, molecular modelling using the density functional theory (DFT) calculations was carried out in the gas, chloroform and methanol phases where the existence of charge and hydrogen transfers. Finally, a good consistency between experimental and theoretical calculations was found confirming that the applied basis set is the suitable one for the system under investigation.
文摘A series of 2-amino-4H-pyran-3-carbonitrile derivatives were designed and synthesized. Their antitubercular activities were evaluated against autoluminescent M. tuberculosis H37Ra and standard strain M. tuberculosis H37Rv. No obvious antitubercular activities could be observed (MIC > 10 ug/mL). The results are in sharp contrast with the previously reported data.
基金support from the Natural Science Foundation of Gansu Province(No.3ZS061- A25-019)the Scientific Research fund of Gansu Provincial Education Department(No.0601-25)
文摘An environmental benign procedure for synthesis of 2-(N-formyl)-5-aryl/aryloxymethyl-1,3,4-thiadiazoles has been developed by reaction of 2-amino-5-aryl/aryloxymethyl-1,3,4-thiadiazoles with formic acid in PEG-400.The key advantages of this protocol are the shorter reaction time,higher yields,lower cost,simple workup,and environment-friendly compared to conventional organic solvent reaction.The present method does not involve any hazardous organic solvent or catalyst.
基金the Najafabad Branch,Islamic Azad University for financial support of this research
文摘A highly efficient and environmentally benign protocol for the synthesis of 2-amino-5,7-dimethoxy-4- aryl/alkyl-4H-chromene-3-carbonitrile derivatives by one-pot three-component coupling reacting of aromatic aldehydes, malononitrile and 3,5-dimethoxy phenol under reflux condition has been developed in aqueous EtOH media using Na2O-Al2O3-P2O5 glass-ceramic system.
基金This work was sponsored by the National Key Technologies R & D Programs (No. 2004BA308A22-8)
文摘The title compound （R）-N′-[2-（4-methoxy-6-chloro）-pyrimidyl]-N-[3-methyl-2-（4- chlorophenyl）butyryl]-urea has been synthesized, and its crystal structure and biological behaviors were studied. Crystallographic data： C17H18C12N4O3, Mr = 397.25, monoclinic, space group P21/c, a = 12.331（2）, b = 14.025（3）, c = 23.085（5） A, β = 99.607（4）°, Z = 8, V = 3936.2（13） A3, Dc = 1.341 g/cm^3, F（000） = 1648, R = 0.0718, wR = 0.1585 and/t（MoKα） = 0.353 mm^-1. The preliminary biological tests showed that the title compound has definite insecticidal and fungicidal activities.
基金the financial support provided by the University of Peshawar,Pakistan in the form of a research grantHEJRIC University of Karachi,Pakistan for providing access to spectroscopic instruments
文摘A series of novel unsymmetrical N-（4-oxo-2-phenyl-3（4H）-quinazolinoyl）-N-（aryl） acetamidines was synthesized by reacting ethyl（1H）-N-（4-oxo-2-phenylquinazolin-3（4H）-y1）ethanimidoate（2） and suitable reactive aromatic amines.Structures＇ determination of the synthesized compounds was carried out using spectroscopic techniques including IR,~1H NMR,and mass spectrometry. Structural effects on reactivity were also studied.
基金This work was supported by the Natural Science Foundation of Zhejiang Province (No. M203115) and Scientific Research Fund of Zhejiang Provincial Education Department (No. 20050057)
文摘The title compound C18H18N4OS has been synthesized by the reaction of 3-（2-hydroxy- benzyl）-4-amino-（1H）-1,2,4-triazole-5-thione with 4-isopropylbenzaldehyde in ethanol and characterized by IR, ^1H NMR spectra and elemental analysis. Its structure was determined by X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 11.605（2）, b = 7.401（1）, c = 20.339（2） A, β= 103.05（2）°, V= 1701.8（4） A^3, Z = 4, Mr = 338.42,μ = 0.202 mm^-1, Dc = 1.321 g/cm^3 and F（000） = 712. The structure was solved by direct methods and refined to R = 0.0428 and wR = 0.1069. Due to the intramolecular O-H…N hydrogen bond and π-π stacking interactions between the benzene （C（1）～C（6）） and triazole rings, the two planes are essentially coplanar. Their biological activities have been measured, showing this type of compound has certain antibacterial activity for Staphylococous aureus and Bacillus subtilis. Based on the quantum chemistry calculation at the RHF/6-31G level, the frontier orbitals and electrostatic potential of the title compound were also discussed.
文摘Our previous research showed that aliphatic amines were put in order of high reactivity as “ethylamine > ammonia > t-butylamine > diethylamine” on the aromatic nucleophilic substitution of 1-dimetylamino-2,4-bis(trifluoroacetyl)-naphthalene 1 in acetonitrile. The DFT calculation study (B3LYP/6-31G* with solvation model) for the reactions of 1 with above four amines rationally explained the difference of each amines reactivity based on the energies of their Meisenheimer complexes 3 which are assumed to formed as the reaction intermediates in the course of the reaction giving the corresponding N-N exchange products 2. Intramolecular hydrogen bond between amino proton in 1-amino group and carbonyl oxygen in 2-trifluoroacetyl group stabilizes Meisenheimer complexes 3 effectively, and accelerates the substitution reaction from 1 to 2. Our calculation results also predicted that the above order of amines is also true if less polar toluene is used as a solvent instead of acetonitrile even though more enhanced conditions are required.
基金Supported by the National Natural Science Foundation of China (20872033, 20575019)Natural Science Foundation of Hunan Province (07JJ1003)+1 种基金Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China) (KLCBTCMR2008-14)Scientific Research Fund of Science and Technology Department of Hunan Province (No. 2006GK3067)
文摘The title compound ethyl 2-（6-（1,3-dioxo-4,5,6,7-tetrahydro-lH-isoindol-2（3H）- yl）-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4（3H）-yl） butanoate 3 was synthesized by the reaction of ethyl 2-（6-amino-7-fluoro-3-oxo-2H-benzo[b][1,4]oxazin-4（3H）-yl） butanoate with 4,5,6,7- tetraydrophthalic anhydride, and its structure was determined by X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P2 1/n with a = 9.3469（2）, b = 16.7715（5）, c = 13.7153（4） A, β= 104.9680（10）°, μ = 0.107 mm^-1, Mr = 430.42, V= 2077.08（10） ,A3, Z= 4, Dc = 1.376 g/cm3, F（000） = 904, T= 296（2） K, R = 0.0508 and wR = 0.1478.
