CAS 3543-72-4

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2 End Use APIs
6 Related Intermediates

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Also known as: 3543-72-4, 1-methyl-5-nitro-1h-benzimidazole-2-butanoic acid ethyl ester, Ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate, Ethyl 4-(1-methyl-5-nitro-1h-1,3-benzodiazol-2-yl)butanoate, Schembl15436071, Dtxsid60517745

Molecular Formula

C₁₄H₁₇N₃O₄

Molecular Weight

291.30 g/mol

InChI Key

VJVBGSJZBDBEIF-UHFFFAOYSA-N

1 2D Structure

CAS 3543-72-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate

2.1.2 InChI

InChI=1S/C14H17N3O4/c1-3-21-14(18)6-4-5-13-15-11-9-10(17(19)20)7-8-12(11)16(13)2/h7-9H,3-6H2,1-2H3

2.1.3 InChI Key

VJVBGSJZBDBEIF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3543-72-4

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

3. Ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoate

4. Ethyl 4-(1-methyl-5-nitro-1h-1,3-benzodiazol-2-yl)butanoate

5. Schembl15436071

6. Dtxsid60517745

7. Bcp05828

8. Mfcd09840985

9. Zinc22063437

10. Akos015898504

11. Ss-4584

12. Ac-22357

13. Db-069208

14. Am20090669

15. Cs-0151583

16. Ft-0672003

17. H10140

18. 543m724

19. A822802

20. Ethyl 4-(1-methyl-5-nitro-benzimidazol-2-yl)butanoate

21. Ethyl 4-(1-methyl-5-nitro-1h-benzimidazol-2-yl)butanoate

22. 4-(1-methyl-5-nitro-2-benzimidazolyl)butanoic Acid Ethyl Ester

23. 1h-benzimidazole-2-butanoic Acid, 1-methyl-5-nitro-, Ethyl Ester

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇N₃O₄
Molecular Weight	291.30 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	291.12190603 g/mol
Monoisotopic Mass	291.12190603 g/mol
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	385
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