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Overview of CAS 3543-72-4

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4CH-010129
PharmaCompass
4CH-010129
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, Schembl15436071, Ctk8b4298, Ks-00000oeo
Molecular Formula
C14H17N3O4
Molecular Weight
291.3  g/mol
InChI Key
VJVBGSJZBDBEIF-UHFFFAOYSA-N

1 2D Structure

4CH-010129

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. Schembl15436071

5. Ctk8b4298

6. Ks-00000oeo

7. Dtxsid60517745

8. Lqt-b00517

9. Bcp05828

10. Zx-rl000704

11. Anw-44631

12. Zinc22063437

13. Akos015898504

14. Acm3543724

15. Acn-029904

16. Ls41057

17. Ss-4584

18. Ac-22357

19. Ak-67958

20. C129

21. Or303209

22. Ab0031651

23. Ab1008555

24. Ax8209033

25. Db-069208

26. Tc-133376

27. 4ch-010129

28. Am20090669

29. Ft-0672003

30. St24030588

31. X4798

32. 543m724

33. A822802

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

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

36. 4-(1-methyl-5-nitro-2-benzimidazolyl)butanoic Acid Ethyl Ester

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

38. Ethyl 4-(1-methyl-5-nitro-1hbenzo[d]imidazol-2-yl)butanoate

39. 1h-benzimidazole-2-butanoic Acid, 1-methyl-5-nitro-, Ethyl Ester

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 291.3 g/mol
Molecular Formula C14H17N3O4
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass291.121906 g/mol
Monoisotopic Mass291.121906 g/mol
Topological Polar Surface Area89.9
Heavy Atom Count21
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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