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| CAS No.: | 211915-06-9 |
|---|---|
| Name: | Dabigatran etexilate |
| Molecular Structure: | |
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| Formula: | C34H41N7O5 |
| Molecular Weight: | 627.743 |
| Synonyms: | Ethyl 3-(((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate; |
| EINECS: | 606-722-8 |
| Density: | 1.24 g/cm3 |
| Melting Point: | 128-129° |
| Boiling Point: | 827.9 °C at 760 mmHg |
| Flash Point: | 454.5 °C |
| Appearance: | white powder |
| PSA: | 154.03000 |
| LogP: | 6.37590 |
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| Conditions | Yield |
|---|---|
| Stage #1: 3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)-propionic acid ethyl ester dihydrochloride With potassium carbonate In tetrahydrofuran; water at 20℃; for 0.333333h; Stage #2: n-hexyl chloroformate In tetrahydrofuran; water at 20℃; for 5h; | 63.3% |
| With potassium carbonate In tetrahydrofuran; water |
| Conditions | Yield |
|---|---|
| Stage #1: 3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-ylamino)propionic acid ethyl ester hydrochloride With potassium carbonate In tetrahydrofuran at 20℃; for 0.25h; Stage #2: n-hexyl chloroformate In tetrahydrofuran at 20℃; for 1h; Further stages.; | 51% |
| With potassium carbonate In tetrahydrofuran; water at 20℃; for 2h; |
- 82357-48-0
4-methylamino-3-nitro-benzoic acid chloride
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 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 5.1: HCl / ethanol / 0 °C 5.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C 6.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C 6.2: 51 percent / tetrahydrofuran / 1 h / 20 °C View Scheme |
- 41263-74-5
4-(methylamino)-3-nitrobenzoic acid
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 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 6.1: HCl / ethanol / 0 °C 6.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C 7.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C 7.2: 51 percent / tetrahydrofuran / 1 h / 20 °C View Scheme |
- 212322-56-0
ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: CDI / tetrahydrofuran / 50 °C 1.2: tetrahydrofuran / 24 h / Heating 2.1: glacial acetic acid / 1 h / Heating 3.1: HCl / ethanol / 0 °C 3.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C 4.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C 4.2: 51 percent / tetrahydrofuran / 1 h / 20 °C View Scheme |
- 429659-01-8
ethyl 3-{[{1-(methylamino)-2-nitrophen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 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 4.1: HCl / ethanol / 0 °C 4.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C 5.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C 5.2: 51 percent / tetrahydrofuran / 1 h / 20 °C View Scheme |
- 211915-84-3
3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl](pyridin-2-yl)amino]propionic acid ethyl ester
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: HCl / ethanol / 0 °C 1.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C 2.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C 2.2: 51 percent / tetrahydrofuran / 1 h / 20 °C View Scheme |
- 948551-71-1
3-({3-[2-(4-cyano-phenylamino)-acetylamino]-4-methylamino-benzoyl}-pyridin-2-yl-amino)-ethyl propanoate
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: glacial acetic acid / 1 h / Heating 2.1: HCl / ethanol / 0 °C 2.2: 71 percent / (NH4)2CO3 / ethanol / 20 °C 3.1: aq. K2CO3 / tetrahydrofuran / 0.25 h / 20 °C 3.2: 51 percent / tetrahydrofuran / 1 h / 20 °C View Scheme |
- 872728-85-3
1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt
- 6092-54-2
n-hexyl chloroformate
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| Alkaline conditions; | |
| Stage #1: 1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt With potassium carbonate In water; acetonitrile at 27℃; for 0.5h; Stage #2: n-hexyl chloroformate In water; acetonitrile at 12 - 20℃; for 2h; | 16.4 g |
- 75-75-2
methanesulfonic acid
- 211915-06-9
dabigatran etexilate
| Conditions | Yield |
|---|---|
| With water In ethanol; ethyl acetate at 35 - 40℃; for 1h; | 99% |
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Chemistry
Molecular Structure of Dabigatran etexilate (CAS NO.211915-06-9):
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IUPAC Name: ethyl 3-[[2-[[4-[(E)-N'-hexoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Empirical Formula: C34H41N7O5
Molecular Weight: 627.7332
H bond acceptors: 12
H bond donors: 3
Freely Rotating Bonds: 18
Polar Surface Area: 122.46 Å2
Index of Refraction: 1.614
Molar Refractivity: 175.87 cm3
Molar Volume: 504 cm3
Surface Tension: 49.2 dyne/cm
Density: 1.24 g/cm3
Flash Point: 454.5 °C
Enthalpy of Vaporization: 120.31 kJ/mol
Boiling Point: 827.9 °C at 760 mmHg
Vapour Pressure: 1.49E-27 mmHg at 25°C
Smiles
c1(ccc(NCc2n(c3c(n2)cc(cc3)C(=O)N(c2ncccc2)CCC(=O)OCC)C)cc1)\C(N)=N/C(=O)OCCCCCC
Specification
Dabigatran etexilate , with CAS number of 211915-06-9, can be called Ethyl 3-(((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)(pyridin-2-yl)amino)propanoate ; Pradax ; beta-Alanine, N-((2-(((4-((((hexyloxy)carbonyl)amino)iminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-, ethyl ester .