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Also known as: 152628-03-0, 4-methyl-2-n-propyl-1h-benzimidazole-6-carboxylic acid, 4-methyl-2-propyl-6-benzimidazolecarboxylic acid, 4-methyl-2-propyl-1h-benzimidazole-6-carboxylic acid, 7-methyl-2-propyl-3h-benzimidazole-5-carboxylic acid, 1h-benzimidazole-5-carboxylic acid, 7-methyl-2-propyl-
Molecular Formula
C12H14N2O2
Molecular Weight
218.25  g/mol
InChI Key
XWAJTVCEILFDGU-UHFFFAOYSA-N

CAS 152628-03-0
1 2D Structure

CAS 152628-03-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-methyl-2-propyl-3H-benzimidazole-5-carboxylic acid
2.1.2 InChI
InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
2.1.3 InChI Key
XWAJTVCEILFDGU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCCC1=NC2=C(N1)C=C(C=C2C)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 152628-03-0

2. 4-methyl-2-n-propyl-1h-benzimidazole-6-carboxylic Acid

3. 4-methyl-2-propyl-6-benzimidazolecarboxylic Acid

4. 4-methyl-2-propyl-1h-benzimidazole-6-carboxylic Acid

5. 7-methyl-2-propyl-3h-benzimidazole-5-carboxylic Acid

6. 1h-benzimidazole-5-carboxylic Acid, 7-methyl-2-propyl-

7. 4-methyl-2-propyl-1h-benzimidazole-6-carboxyboxylic Acid

8. 1h-benzimidazole-4-methyl-2-propyl-6-carboxylic Acid

9. 6-carboxy-4-methyl-2-propylbenzimidazole

10. Mfcd06656215

11. 2-n-propyl-4-methyl-6-carboxy-benzimidazole

12. Schembl158112

13. 7-methyl-2-propyl-1h-benzimidazole-5-carboxylic Acid

14. 7-methyl-2-propyl-3h-benzoimidazole-5-carboxylic Acid

15. Dtxsid80437532

16. Act02016

17. Bcp12223

18. 2-n-propyl-4-methyl-6-(1-methyl Benzimidazol-2-yl)-benzimidazole

19. Zinc21298136

20. Akos015842423

21. Akos028109266

22. Ac-6372

23. Am90297

24. Cs-w013161

25. As-12499

26. Sy017258

27. Db-002575

28. Ft-0643497

29. 628m030

30. Ar-011/43491691

31. 2-n-propyl-4-methyl-6-carboxylate-1h-benzimidazole

32. J-008938

33. 2-n-propyl-4-methyl-6-(hydroxycarbonyl)benzimidazole

34. 7-methyl-2-propyl-1h-benzimidazole-5-carboxylic Acid;

35. 2-n-propyl-4-methyl-benzimidazole-6-carboxylic Acid

36. 4-methyl-2-propyl-1h-1,3-benzodiazole-6-carboxylic Acid

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 218.25 g/mol
Molecular Formula C12H14N2O2
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass218.105527694 g/mol
Monoisotopic Mass218.105527694 g/mol
Topological Polar Surface Area66 Ų
Heavy Atom Count16
Formal Charge0
Complexity270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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