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| CAS No.: | 872728-81-9 |
|---|---|
| Name: | Dabigatran Etexilate Mesylate |
| Molecular Structure: | |
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| Formula: | C34H41N7O5·CH4O3S |
| Molecular Weight: | 723.85 |
| Synonyms: | Dabigatran etexilate mesylate;N-[[2-[[[4-[[[(Hexyloxy)carbonyl]amino]iminomethyl]phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-alanine ethyl ester monomethanesulfonat; |
| EINECS: | 828-727-6 |
| Boiling Point: | 827.9 °C at 760 mmHg |
| Flash Point: | 454.5 °C |
| PSA: | 216.78000 |
| LogP: | 6.96070 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
| Conditions | Yield |
|---|---|
| In acetone at 26 - 36℃; Industry scale; | 98% |
| In acetone at 28 - 45℃; for 1h; | 24 g |
| Conditions | Yield |
|---|---|
| Stage #1: n-hexyl chloroformate; 3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-ylamino)propionic acid ethyl ester hydrochloride With triethylamine In chloroform Stage #2: methanesulfonic acid In acetone |
| Conditions | Yield |
|---|---|
| Stage #1: n-hexyl chloroformate; 3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)-propionic acid ethyl ester dihydrochloride With triethylamine In chloroform at 20℃; Stage #2: methanesulfonic acid In acetone |
- 872728-81-9
dabigatran etexilate mesylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride / ethanol / 18 h / -10 - 17 °C / Inert atmosphere 2: potassium carbonate / acetone; water / 1.5 h / 12 - 25 °C 3: acetone / 1 h / 28 - 45 °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
- 872728-81-9
dabigatran etexilate mesylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium carbonate / acetone; water / 1.5 h / 12 - 25 °C 2: acetone / 1 h / 28 - 45 °C View Scheme |
- 42288-26-6
(4-cyanophenyl)glycine
- 872728-81-9
dabigatran etexilate mesylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: Imidazole hydrochloride; 1,1'-carbonyldiimidazole / dichloromethane / 1 h / 35 - 40 °C / Inert atmosphere 1.2: 1 h / Inert atmosphere; Reflux 1.3: 1 h / 85 - 90 °C / Inert atmosphere 2.1: hydrogenchloride / ethanol / 18 h / -10 - 17 °C / Inert atmosphere 3.1: potassium carbonate / acetone; water / 1.5 h / 12 - 25 °C 4.1: acetone / 1 h / 28 - 45 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: Imidazole hydrochloride; 1,1'-carbonyldiimidazole / dichloromethane / 1 h / 45 - 50 °C / Inert atmosphere 1.2: 1 h / 45 - 50 °C / Inert atmosphere 1.3: 6 h / Inert atmosphere; Reflux 2.1: hydrogenchloride / ethanol / 18 h / 0 - 17 °C 3.1: potassium carbonate / acetone; water / 1.5 h / 12 - 25 °C 4.1: acetone / 1 h / 28 - 45 °C View Scheme |
- 212322-56-0
ethyl 3-{[{2-amino-1-(methylamino)phen-4-yl}carbonyl](pyridyn-2-yl)amino}propanoate
- 872728-81-9
dabigatran etexilate mesylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: Imidazole hydrochloride; 1,1'-carbonyldiimidazole / dichloromethane / 1 h / 35 - 40 °C / Inert atmosphere 1.2: 1 h / Inert atmosphere; Reflux 1.3: 1 h / 85 - 90 °C / Inert atmosphere 2.1: hydrogenchloride / ethanol / 18 h / -10 - 17 °C / Inert atmosphere 3.1: potassium carbonate / acetone; water / 1.5 h / 12 - 25 °C 4.1: acetone / 1 h / 28 - 45 °C View Scheme | |
| Multi-step reaction with 4 steps 1.1: Imidazole hydrochloride; 1,1'-carbonyldiimidazole / dichloromethane / 1 h / 45 - 50 °C / Inert atmosphere 1.2: 1 h / 45 - 50 °C / Inert atmosphere 1.3: 6 h / Inert atmosphere; Reflux 2.1: hydrogenchloride / ethanol / 18 h / 0 - 17 °C 3.1: potassium carbonate / acetone; water / 1.5 h / 12 - 25 °C 4.1: acetone / 1 h / 28 - 45 °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
- 872728-81-9
dabigatran etexilate mesylate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: hydrogenchloride / ethanol / 18 h / 0 - 17 °C 2: potassium carbonate / acetone; water / 1.5 h / 12 - 25 °C 3: acetone / 1 h / 28 - 45 °C View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: n-hexyl chloroformate; C25H25N7O3*C7H8O3S With potassium carbonate In water; acetone at 5℃; for 1h; Stage #2: methanesulfonic acid In dichloromethane at 0 - 20℃; for 1h; | 35.1 g |
| Conditions | Yield |
|---|---|
| In ethyl acetate at 20℃; Product distribution / selectivity; | 99.9% |
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Specification
The Pradaxa, with the CAS registry number 872728-81-9, is also known as Dabigatran etexilate mesylate. It belongs to the product categories of Aromatics; Bases & Related Reagents; Heterocycles; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. This chemical's molecular formula is C34H41N7O5·CH4O3S and molecular weight is 723.84. What's more, its systematic name is called Ethyl N-[(2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl]-N-2-pyridinyl-β-alaninate methanesulfonate (1:1).
Physical properties about Pradaxa are: (1)ACD/LogP: 5.133; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.81; (4)ACD/LogD (pH 7.4): 5.13; (5)ACD/BCF (pH 5.5): 2207.97; (6)ACD/BCF (pH 7.4): 4624.89; (7)ACD/KOC (pH 5.5): 6955.39; (8)ACD/KOC (pH 7.4): 14569.05; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 122.46 Å2; (13)Flash Point: 454.5 °C; (14)Enthalpy of Vaporization: 120.31 kJ/mol; (15)Boiling Point: 827.9 °C at 760 mmHg; (16)Vapour Pressure: 1.49E-27 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O)C.O=C(OCC)CCN(c1ncccc1)C(=O)c4ccc2c(nc(n2C)CNc3ccc(C(=N\C(=O)OCCCCCC)\N)cc3)c4
(2) InChI: InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
(3) InChIKey: XETBXHPXHHOLOE-UHFFFAOYSA-N