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CAS 53786-28-0
Also known as: 53786-28-0, 5-chloro-1-(4-piperidyl)-2-benzimidazolinone, 1-(4-piperidinyl)-1,3-dihydro-5-chlorobenzimidazolone, 6-chloro-3-piperidin-4-yl-1h-benzimidazol-2-one, Domperidone impurity a, 5-chloro-1,3-dihydro-1-(4-piperidinyl)-2h-benzimidazol-2-one
Molecular Formula
C12H14ClN3O
Molecular Weight
251.71  g/mol
InChI Key
DOAYWDKFDPSTSV-UHFFFAOYSA-N
FDA UNII
53TAT94YDS

1 2D Structure

CAS 53786-28-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one
2.1.2 InChI
InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
2.1.3 InChI Key
DOAYWDKFDPSTSV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CNCCC1N2C3=C(C=C(C=C3)Cl)NC2=O
2.2 Other Identifiers
2.2.1 UNII
53TAT94YDS
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 53786-28-0

2. 5-chloro-1-(4-piperidyl)-2-benzimidazolinone

3. 1-(4-piperidinyl)-1,3-dihydro-5-chlorobenzimidazolone

4. 6-chloro-3-piperidin-4-yl-1h-benzimidazol-2-one

5. Domperidone Impurity A

6. 5-chloro-1,3-dihydro-1-(4-piperidinyl)-2h-benzimidazol-2-one

7. 5-chloro-1-(4-piperidinyl)-2-benzimidazolinone

8. 5-chloro-1-piperidin-4-yl-1,3-dihydro-2h-benzimidazol-2-one

9. 2h-benzimidazol-2-one, 5-chloro-1,3-dihydro-1-(4-piperidinyl)-

10. 5-chloro-1-(piperidin-4-yl)-1,3-dihydro-2h-benzimidazol-2-one

11. 53tat94yds

12. 5-chloro-1-piperidin-4-yl-1,3-dihydro-benzoimidazol-2-one

13. R-29676

14. 5-chloro-1-(4-piperidyl)-1h-benzimidazol-2(3h)-one

15. Einecs 258-771-6

16. Domperidone Ep Impurity A

17. Unii-53tat94yds

18. Dsstox_cid_31553

19. Dsstox_rid_97438

20. Dsstox_gsid_57764

21. Schembl655853

22. Chembl3189082

23. Dtxsid4057764

24. Schembl22588043

25. Amy40896

26. Bcp34405

27. Str08979

28. Zinc5019445

29. Tox21_113838

30. Mfcd02093793

31. Akos015888111

32. Ab10845

33. Gf-0121

34. Ncgc00253719-01

35. Ac-18949

36. Cas-53786-28-0

37. Db-018623

38. Cs-0155747

39. Ft-0640191

40. 1-(4-piperidyl)-5-chloro-2-benzimidazolinone

41. R29676

42. 1-(4-piperidyl)-5-chloro-benzimidazolin-2-one

43. 4-(5-chloro-2-oxo-1-benzimidazolinyl)piperidine

44. 4-(5-chlorobenzimidazol-2-on-1-yl)-piperidine

45. 5-chloro-1-(4-piperidyl)- 2-benzimidazolinone

46. Sr-01000945186

47. Sr-01000945186-1

48. 5-chloro-1-(4-piperidyl)-2-benzimidazolinone, 97%

49. 5-chloro-1-(4-piperidinyl)-2-benzimidazolidinone

50. 5-chloro-1-dihydro-1-(4-piperidinyl)-2h-benzimidazole-2-one

51. 4-(6-chloro-1,2-dihydro-2-oxobenzo(d)imidazol-3-yl)piperidine

52. 5-chloro 1,3 Dihydro -1- (4-piperidinyl) -2h- Benzimidazol - 2 -one

53. 5-chloro-1,3-dihydro-1-(piperidin-4-yl)-2h-benzimidazol-2-one

54. 5-chloro-1-(4-piperidinyl)-1,3-dihydro-2h-benzimidazol-2-one

55. 5-chloro-1-(piperidin-4-yl)-2,3-dihydro-1h-1,3-benzodiazol-2-one

2.4 Create Date
2005-07-09
3 Chemical and Physical Properties
Molecular Weight 251.71 g/mol
Molecular Formula C12H14ClN3O
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass251.0825398 g/mol
Monoisotopic Mass251.0825398 g/mol
Topological Polar Surface Area44.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity306
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

5-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one is a known human metabolite of domperidone.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560


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