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CAS 134-85-0

CAS 134-85-0

Chemistry

Chemistry

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

CAS 134-85-0

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 Formula	C₁₃H₉ClO
Molecular Weight	216.66 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	216.0341926 g/mol
Monoisotopic Mass	216.0341926 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	213
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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)