CAS 3543-73-5

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Also known as: 3543-73-5, Ethyl 4-(5-amino-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate, 5-amino-1-methyl-1h-benzimidazole-2-butanoic acid ethyl ester, Ethyl 4-(5-amino-1-methylbenzimidazol-2-yl)butanoate, 5-amino-1-methyl-2-benzimidazolebutyric acid ethyl ester, Bendamustine intermediate

Molecular Formula

C₁₄H₁₉N₃O₂

Molecular Weight

261.32 g/mol

InChI Key

JUMGOLYNZBZPKE-UHFFFAOYSA-N

One of the SELECTIVE SEROTONIN REUPTAKE INHIBITORS formerly used for depression but was withdrawn worldwide in September 1983 because of the risk of GUILLAIN-BARRE SYNDROME associated with its use. (From Martindale, The Extra Pharmacopoeia, 29th ed, p385)

1 2D Structure

CAS 3543-73-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-(5-amino-1-methylbenzimidazol-2-yl)butanoate

2.1.2 InChI

InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3

2.1.3 InChI Key

JUMGOLYNZBZPKE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. H 102 09

2. H-102-09

3. H10209

4. Hydrochloride, Zimeldine

5. Hydrochloride, Zimelidine

6. Zelmid

7. Zimeldine

8. Zimeldine Hydrochloride

9. Zimelidin

10. Zimelidine

11. Zimelidine Hydrochloride

2.2.2 Depositor-Supplied Synonyms

1. 3543-73-5

2. Ethyl 4-(5-amino-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

3. 5-amino-1-methyl-1h-benzimidazole-2-butanoic Acid Ethyl Ester

4. Ethyl 4-(5-amino-1-methylbenzimidazol-2-yl)butanoate

5. 5-amino-1-methyl-2-benzimidazolebutyric Acid Ethyl Ester

6. Bendamustine Intermediate

7. Ethyl 4-(5-amino-1-methyl-1h-benzimidazol-2-yl)butanoate

8. 4-(5-amino-1-methyl-1h-benzoimidazol-2-yl)-butyric Acid Ethyl Ester

9. Ethyl 4-(5-amino-1-methyl-1h-1,3-benzimidazol-2-yl)butanoate

10. Ethyl 4-[5-amino-1-methyl-1h-benzimidazol-2-yl)butanoate

11. Schembl10021006

12. Dtxsid20652641

13. Bcp08817

14. Bbl031523

15. Mfcd09840909

16. Stl243865

17. Zinc22062556

18. Akos015917947

19. Ac-6922

20. Ss-3629

21. Db-030747

22. Am20090668

23. Cs-0151582

24. Ft-0671447

25. H10209

26. 543m735

27. J-504966

28. 4-[5-amino-1-methylbenzimidazol-2-yl]butanoic Acid Ethyl Ester

29. Ethyl4-(5-amino-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

30. 1h-benzimidazole-2-butanoic Acid, 5-amino-1-methyl-, Ethyl Ester

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉N₃O₂
Molecular Weight	261.32 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	261.147726857 g/mol
Monoisotopic Mass	261.147726857 g/mol
Topological Polar Surface Area	70.1 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	311
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	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Selective Serotonin Reuptake Inhibitors

Compounds that specifically inhibit the reuptake of serotonin in the brain. (See all compounds classified as Selective Serotonin Reuptake Inhibitors.)

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