CAS 131020-57-0

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Also known as: 131020-57-0, 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-5-carboxylic acid hydrochloride, 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic acid hydrochloride, 4,5,6,7-tetrahydro-1h-1,3-benzodiazole-5-carboxylic acid hydrochloride, 4,5,6,7-tetrahydro-1h-benzoimidazole-5-carboxylic acid, hcl, 4,5,6,7-tetrahydro-3h-benzimidazole-5-carboxylic acid;hydrochloride

Molecular Formula

C₈H₁₁ClN₂O₂

Molecular Weight

202.64 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-benzo[d]imidazole-5-carboxylic Acid Hydrochloride

3. 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hydrochloride

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

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

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

7. Mfcd18157694

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

9. 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-6-carboxylic Acid Hcl

10. 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hcl

11. Schembl3184832

12. Chembl1773949

13. Dtxsid10692839

14. Amy15263

15. Bcp14715

16. Akos015919913

17. Cs-w003894

18. Ds-0707

19. Fd17082

20. Ac-26298

21. Sy026670

22. A847880

23. F2147-1872

24. Z1741975324

25. (+)-4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hydrochloride

26. 4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hydro-chloride

27. 4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylic Acid Hydrochloride (1:1)

28. 4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylic Acid, Hydrochloride

29. 4,5,6,7-tetrahydro-1h-benzimidazole-5-carboxylic Acid, Hydrochloride Salt

30. 4,5,6,7-tetrahydro-1h-benzo[d]imidazole-5-carboxylicacidhydrochloride

31. 1h-benzimidazole-6-carboxylic Acid, 4,5,6,7-tetrahydro-, Hydrochloride (1:1)

32. 4,5,6,7-tetrahydro-1h-benzimidazole-6-carboxylic Acid--hydrogen Chloride (1/1)

33. 4,5,6,7-tetrahydro-1h-benzoimidazole-5-carboxylic Acid Hydrochloride;4,5,6,7-tetrahydrobenzimidazole-5-carboxylic Acid Hydrochloride

2.3 Create Date

2011-06-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁ClN₂O₂
Molecular Weight	202.64 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	202.0509053 g/mol
Monoisotopic Mass	202.0509053 g/mol
Topological Polar Surface Area	66 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	196
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2