CAS 211914-50-0

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6 End Use APIs
115 Related Intermediates

Chemistry

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Also known as: 211914-50-0, Dabigatran ethyl ester hydrochloride, Dabigatran (ethyl ester hydrochloride), Dabigatran ethyl ester hcl, Dbb8w334an, B-alanine,n-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, ethyl ester

Molecular Formula

C₂₇H₃₀ClN₇O₃

Molecular Weight

536.0 g/mol

InChI Key

FHWBKCGBULSVFO-UHFFFAOYSA-N

FDA UNII

DBB8W334AN

1 2D Structure

CAS 211914-50-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride

2.1.2 InChI

InChI=1S/C27H29N7O3.ClH/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H

2.1.3 InChI Key

FHWBKCGBULSVFO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C.Cl

2.2 Other Identifiers

2.2.1 UNII

DBB8W334AN

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 211914-50-0

2. Dabigatran Ethyl Ester Hydrochloride

3. Dabigatran (ethyl Ester Hydrochloride)

4. Dabigatran Ethyl Ester Hcl

5. Dbb8w334an

6. B-alanine,n-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester

7. Ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride

8. Beta-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester, Hydrochloride (1:1)

9. Beta-alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1h-benzimidazol-5-yl)carbonyl)-n-2-pyridinyl-, Ethyl Ester, Monohydrochloride

10. Beta-alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester, Hydrochloride (1:1)

11. Beta-alanine, N-[[2-[[[4-(aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester, Monohydrochloride

12. Unii-dbb8w334an

13. Schembl724895

14. Dtxsid00593523

15. Bcp12570

16. Cs-m2754

17. Akos016007808

18. Gs-0902

19. Ac-22315

20. Dabigatran Ethyl Ester Hydrochloride Salt

21. Ethyl 3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo[d]imidazole-5-carboxamido)propanoate Hydrochloride

22. Hy-77521

23. Db-066445

24. Ft-0696294

25. 1-methyl-2-[-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide Hydrochloride

26. 1-methyl-2-[n-(4-amidinophenyl) Aminomethyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide Hydrochloride

27. 1-methyl-2-[n-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide-hydrochloride

28. 1-methyl-2-[n-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylicacid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide-hydrochloride

29. 1-methyl-2-[n-(4-amidinophenyl)aminomethyl]-benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide Hydrochloride

30. 1-methyl-2-[n-(4-amidinophenyl)aminomethyl]benzimidazol-5-yl-carboxylic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide Hydrochloride

31. Ethyl 3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-n-(pyridin-2-yl)-1h-benzo [d]imidazole-5-carboxamido)propanoate Hydrochloride

32. Ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1h-1,3-benzodiazol-5-yl)-n-(pyridin-2-yl)formamido]propanoate Hydrochloride

33. Ethyl N-{2-[(4-carbamimidoylanilino)methyl]-1-methyl-1h-benzimidazole-5-carbonyl}-n-pyridin-2-yl-beta-alaninate--hydrogen Chloride (1/1)

2.4 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₀ClN₇O₃
Molecular Weight	536.0 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	535.2098655 g/mol
Monoisotopic Mass	535.2098655 g/mol
Topological Polar Surface Area	139 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	788
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2