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    CAS-134-85-0

    PharmaCompass
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    2D Structure
    Also known as: 134-85-0, (4-chlorophenyl)(phenyl)methanone, P-chlorobenzophenone, Methanone, (4-chlorophenyl)phenyl-, (4-chlorophenyl)-phenylmethanone, P-cbp
    Molecular Formula
    C13H9ClO
    Molecular Weight
    216.66  g/mol
    InChI Key
    UGVRJVHOJNYEHR-UHFFFAOYSA-N
    FDA UNII
    WIH1IZ728U
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-chlorophenyl)-phenylmethanone
    2.1.2 InChI
    InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
    2.1.3 InChI Key
    UGVRJVHOJNYEHR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    WIH1IZ728U
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 134-85-0

    2. (4-chlorophenyl)(phenyl)methanone

    3. P-chlorobenzophenone

    4. Methanone, (4-chlorophenyl)phenyl-

    5. (4-chlorophenyl)-phenylmethanone

    6. P-cbp

    7. Benzophenone, 4-chloro-

    8. 4-chloro Benzophenone

    9. 4-benzoylphenyl Chloride

    10. P-chlorophenyl Phenyl Ketone

    11. Wih1iz728u

    12. Cetirizine Impurity (4-chlorobenzophenone)

    13. Nsc-2872

    14. Para-chlorobenzophenone

    15. Mfcd00000622

    16. Unii-wih1iz728u

    17. 4-chlorophenyl Phenyl Ketone

    18. (4-chlorophenyl)phenylmethanone

    19. Hsdb 2740

    20. Nsc 2872

    21. Einecs 205-160-7

    22. Ai3-00705

    23. Clemastine (m2)

    24. 4-cbp

    25. 4-chlorobenzophenone, 99%

    26. Dsstox_cid_30242

    27. Dsstox_gsid_51687

    28. Schembl50462

    29. Phenyl-(4-chlorophenyl)-ketone

    30. Chembl3560455

    31. Dtxsid2051687

    32. Nsc2872

    33. Chebi:167846

    34. Bcp27841

    35. Str01449

    36. Zinc2504270

    37. Phenyl 4-chlorophenyl Ketone

    38. Tox21_304009

    39. (4-chlorophenyl)(phenyl)methanone #

    40. Stl453116

    41. 4-chlorobenzophenone [usp-rs]

    42. Akos000119405

    43. 4-chlorophenyl-phenyl Methanone

    44. Cs-w004344

    45. Ps-7925

    46. Ncgc00357224-01

    47. Ac-23664

    48. Cas-134-85-0

    49. Db-042255

    50. Ft-0618187

    51. D77656

    52. 4-chlorobenzophenone(chunks Or Pellets Or Flake)

    53. Ah-034/32828041

    54. W-108278

    55. Q27292660

    56. Z425389590

    57. Meclozine Dihydrochloride Impurity C [ep Impurity]

    58. 4-chlorobenzophenone, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 216.66 g/mol
    Molecular Formula C13H9ClO
    XLogP34.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass216.0341926 g/mol
    Monoisotopic Mass216.0341926 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity213
    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 Absorption, Distribution and Excretion

    The metabolism of clemastine, 2-(2-(1-(4-chlorophenyl)-1-phenylethoxylethyl])-1-methylpyrrolidine, has been studied in three adult male volunteers after a single oral dose of 20 mg as the fumarate. After enzymatic hydrolysis solvent extracts of urine were derivatized with N-methyl-N-trimethylsilyltrifluoroacetamide-ammonium iodide and analysed by gas chromatography-mass spectrometry. The structures of metabolites were determined on the basis of electron impact and chemical ionization mass spectra and the identities of some (e.g. carbinol, 4-chlorobenzophenone and 4-chlorophenylstyrene) were confirmed by use of authentic standards. The principal route of metabolism of clemastine in man involves direct oxidation, O-dealkylation (fission of the ether bond), aromatic hydroxylation, aliphatic oxidation, alcoholic dehydration, and then enzymatic hydrolysis. Of the total amount of metabolites excreted in the urine 35% was carbinol (metabolite M3, major metabolite), 15% was M1, 17% was M2, 11% was M4, 9% was M5, 8% was M6 and 5% was M7.

    PMID:10197418 Ho CM et al; J Pharm Pharmacol 51(1): 53-9 (1999)