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    CAS-53786-28-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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