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CAS 131020-57-0
PharmaCompass
CAS 131020-57-0
Also known as: 131020-57-0, 4,5,6,7-tetrahydro-1h-benzoimidazole-5-carboxylic acid hydrochloride, 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-5-carboxylic acid hydrochloride, 4,5,6,7-tetrahydro-1h-1,3-benzodiazole-5-carboxylic acid hydrochloride, 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid hydrochloride, 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-6-carboxylic acid hcl
Molecular Formula
C8H11ClN2O2
Molecular Weight
202.638  g/mol
InChI Key
HCLOFQMHYZETCL-UHFFFAOYSA-N

1 2D Structure

CAS 131020-57-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxylic acid;hydrochloride
2.1.2 InChI
InChI=1S/C8H10N2O2.ClH/c11-8(12)5-1-2-6-7(3-5)10-4-9-6;/h4-5H,1-3H2,(H,9,10)(H,11,12);1H
2.1.3 InChI Key
HCLOFQMHYZETCL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC2=C(CC1C(=O)O)NC=N2.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 131020-57-0

2. 4,5,6,7-tetrahydro-1h-benzoimidazole-5-carboxylic Acid Hydrochloride

3. 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-5-carboxylic Acid Hydrochloride

4. 4,5,6,7-tetrahydro-1h-1,3-benzodiazole-5-carboxylic Acid Hydrochloride

5. 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hydrochloride

6. 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-6-carboxylic Acid Hcl

7. 4,5,6,7-tetrahydro-1h-benzoimidazole-5-carboxylic Acid, Hcl

8. 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-5-carboxylic Acid Hcl

9. Schembl3184832

10. Chembl1773949

11. Ctk8b5950

12. Ks-00000cwy

13. Dtxsid10692839

14. Molport-019-918-572

15. Anw-51314

16. Mfcd18157694

17. Akos015919913

18. As07119

19. Cs-w003894

20. Ds-0707

21. Tra0093695

22. Ac-26298

23. Ak-29964

24. Br-29964

25. He043736

26. He198952

27. Qc-10140

28. Sy026670

29. Ab0035444

30. Kb-239408

31. St2410877

32. Tc-140059

33. 4ch-002097

34. X9782

35. S-4569

36. 3b1-000921

37. 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hcl

38. Z1741975324

39. 4,5,6,7-tetrahydrobenzimidazole-5-carboxylicacidhydrochloride

40. (+)-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hydrochloride

41. 4,5,6,7-tetrahydro-1h-benzoimidazole-5-carboxylicacidhydrochloride

42. 4,5,6,7-tetrahydro-3h-benzimidazole-5-carboxylic Acid,hydrochloride

43. 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hydro-chloride

44. 4,5,6,7-tetrahydro-1h-1,3-benzodiazole-6-carboxylic Acid Hydrochloride

45. 4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylic Acid Hydrochloride (1:1)

46. 4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylic Acid, Hydrochloride

47. 4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylic Acid, Hydrochloride Salt

48. 4,5,6,7-tetrahydro-1h-benzimidazole-6-carboxylic Acid--hydrogen Chloride (1/1)

49. 4,5,6,7-tetrahydro-3h-1,3-benzodiazole-5-carboxylic Acid Hydrochloride

2.3 Create Date
2011-06-27
3 Chemical and Physical Properties
Molecular Weight 202.638 g/mol
Molecular Formula C8H11ClN2O2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass202.051 g/mol
Monoisotopic Mass202.051 g/mol
Topological Polar Surface Area66 A^2
Heavy Atom Count13
Formal Charge0
Complexity196
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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