CAS 152628-03-0

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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

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 Formula	C₁₂H₁₄N₂O₂
Molecular Weight	218.25 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	218.105527694 g/mol
Monoisotopic Mass	218.105527694 g/mol
Topological Polar Surface Area	66 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	270
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