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CAS No.: | 211915-84-3 |
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Name: | 3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester |
Article Data: | 29 |
Molecular Structure: | |
Formula: | C27H26N6O3 |
Molecular Weight: | 482.542 |
Synonyms: | Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido; |
EINECS: | 1592732-453-0 |
Density: | 1.255 g/cm3 |
Boiling Point: | 756.382 °C at 760 mmHg |
Flash Point: | 411.245 °C |
PSA: | 113.14000 |
LogP: | 4.12508 |
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
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With ammonium hydroxide In dichloromethane; water pH=8 - 10; | 95.5% |
(4-cyanophenyl)glycine
ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
Stage #1: (4-cyanophenyl)glycine; ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate With 1,1'-carbonyldiimidazole In Isopropyl acetate at 20℃; for 4h; Stage #2: With acetic acid In Isopropyl acetate for 2h; Reflux; | 95% |
Stage #1: (4-cyanophenyl)glycine With 1,1'-carbonyldiimidazole In toluene at 50℃; Stage #2: ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate In toluene at 20 - 25℃; Temperature; | 93.97% |
Stage #1: (4-cyanophenyl)glycine With benzotriazol-1-ol; dicyclohexyl-carbodiimide In N,N-dimethyl-formamide at 3℃; for 1h; Stage #2: ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate In N,N-dimethyl-formamide at 20℃; for 6h; Temperature; Further stages; | 91.1% |
3-({3-[2-(4-cyano-phenylamino)-acetylamino]-4-methylamino-benzoyl}-pyridin-2-yl-amino)-ethyl propanoate
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
With acetic acid at 110℃; for 2h; Large scale; | 92% |
With acetic acid In acetic acid butyl ester at 85 - 90℃; | 90.8% |
Stage #1: 3-({3-[2-(4-cyano-phenylamino)-acetylamino]-4-methylamino-benzoyl}-pyridin-2-yl-amino)-ethyl propanoate With acetic acid In dichloromethane at 80 - 85℃; for 10h; Large scale; Stage #2: With ammonia In dichloromethane pH=9; Reagent/catalyst; Solvent; Large scale; | 83.3% |
With acetic acid for 1h; Heating; | |
In toluene Reflux; | 120 g |
ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 10 - 35℃; | 82% |
ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
In propionic acid at 130℃; for 12h; Solvent; Temperature; | 81% |
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
With acetic acid; 1,1'-carbonyldiimidazole In ethyl acetate at 50℃; for 6h; Concentration; | 47.7% |
4-methylamino-3-nitro-benzoic acid chloride
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: Et3N / tetrahydrofuran / 20 °C 2.1: 65 percent / H2 / 10percent Pd/C / methanol / 20 °C 3.1: CDI / tetrahydrofuran / 50 °C 3.2: tetrahydrofuran / 24 h / Heating 4.1: glacial acetic acid / 1 h / Heating View Scheme | |
Multi-step reaction with 3 steps 1.1: triethylamine / tetrahydrofuran; dichloromethane / 2 h / 40 °C 2.1: palladium on activated charcoal; hydrogen / water; ethanol / 50 °C / Autoclave 3.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 0.67 h / Inert atmosphere; Reflux 3.2: 7 h / Inert atmosphere; Reflux 3.3: 3 h / Reflux View Scheme | |
Multi-step reaction with 4 steps 1.1: triethylamine / dichloromethane / 0 - 10 °C 1.2: 0 - 30 °C 2.1: hydrogen / ethyl acetate / 60 - 65 °C / 7500.75 Torr 3.1: pivaloyl chloride; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0 - 5 °C 3.2: 0.08 h / 0 - 5 °C 4.1: ammonium hydroxide / water; dichloromethane / pH 8 - 10 View Scheme | |
Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 12 h / 20 °C 2.1: palladium 10% on activated carbon / 20 h / 22801.5 Torr 3.1: benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / N,N-dimethyl-formamide / 0.75 h / 0 °C 3.2: 20 °C View Scheme |
4-(methylamino)-3-nitrobenzoic acid
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: SOCl2 / dimethylformamide / 0.5 h / Heating 2.1: Et3N / tetrahydrofuran / 20 °C 3.1: 65 percent / H2 / 10percent Pd/C / methanol / 20 °C 4.1: CDI / tetrahydrofuran / 50 °C 4.2: tetrahydrofuran / 24 h / Heating 5.1: glacial acetic acid / 1 h / Heating View Scheme | |
Multi-step reaction with 4 steps 1.1: thionyl chloride / tetrahydrofuran / 0.67 - 0.75 h / Reflux; Inert atmosphere 2.1: triethylamine / tetrahydrofuran; dichloromethane / 2 h / 40 °C 3.1: palladium on activated charcoal; hydrogen / water; ethanol / 50 °C / Autoclave 4.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 0.67 h / Inert atmosphere; Reflux 4.2: 7 h / Inert atmosphere; Reflux 4.3: 3 h / Reflux View Scheme | |
Multi-step reaction with 3 steps 1.1: thionyl chloride / N,N-dimethyl-formamide / 1.25 h / 25 - 80 °C 1.2: 1 h 2.1: palladium on activated charcoal / ethyl acetate / 0.33 h / 25 - 55 °C / High pressure 3.1: 1,1'-carbonyldiimidazole / toluene / 2 h / 55 - 60 °C 3.2: 6 h / 60 - 100 °C View Scheme |
ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: CDI / tetrahydrofuran / 50 °C 1.2: tetrahydrofuran / 24 h / Heating 2.1: glacial acetic acid / 1 h / Heating View Scheme | |
Multi-step reaction with 2 steps 1.1: pivaloyl chloride; N-ethyl-N,N-diisopropylamine / tetrahydrofuran / 0 - 5 °C 1.2: 0.08 h / 0 - 5 °C 2.1: ammonium hydroxide / water; dichloromethane / pH 8 - 10 View Scheme | |
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / tetrahydrofuran / 0.5 h / 20 °C 1.2: 20 °C 2.1: acetic acid / acetic acid butyl ester / 85 - 90 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / dichloromethane / 6 h / 0 - 5 °C / Large scale 1.2: 24 h / 20 °C / Large scale 2.1: acetic acid / dichloromethane / 10 h / 80 - 85 °C / Large scale 2.2: pH 9 / Large scale View Scheme |
ethyl 3-{[{1-(methylamino)-2-nitrophen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: 65 percent / H2 / 10percent Pd/C / methanol / 20 °C 2.1: CDI / tetrahydrofuran / 50 °C 2.2: tetrahydrofuran / 24 h / Heating 3.1: glacial acetic acid / 1 h / Heating View Scheme | |
Multi-step reaction with 2 steps 1.1: palladium on activated charcoal / ethyl acetate / 0.33 h / 25 - 55 °C / High pressure 2.1: 1,1'-carbonyldiimidazole / toluene / 2 h / 55 - 60 °C 2.2: 6 h / 60 - 100 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: palladium on activated charcoal / ethyl acetate / 25 - 55 °C 2.1: 1,1'-carbonyldiimidazole / toluene / 25 - 60 °C 2.2: 6 h / 60 - 100 °C View Scheme |
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Following is the structure of 1Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido (CAS NO.211915-84-3):
Empirical Formula: C27H26N6O3
Molecular Weight: 482.5337
Index of Refraction: 1.64
Molar Refractivity: 138.5 cm3
Molar Volume: 384.44 cm3
Density: 1.255 g/cm3
Flash Point: 411.245 °C
Polarizability: 54.906 10-24cm3
Surface Tension: 51.091 dyne/cm
Enthalpy of Vaporization: 110.2 kJ/mol
Boiling Point: 756.382 °C at 760 mmHg
SMILES: O=C(OCC)CCN(c1ncccc1)C(=O)c4ccc2c(nc(n2C)CNc3ccc(C#N)cc3)c4
InChI: InChI=1/C27H26N6O3/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21/h4-12,14,16,30H,3,13,15,18H2,1-2H3
InChIKey: OZBOESGNDSVMDK-UHFFFAOYAB
Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido , its cas register number 211915-84-3. It also can be called beta-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester .