2-[(2H5)benzoyl]-4-chloroaniline

• ChemBase ID: 159935
• Molecular Formular: C13H10ClNO
• Molecular Mass: 231.6776
• Monoisotopic Mass: 231.04509163
• SMILES: c1cccc(c1)C(=O)c1cc(ccc1N)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1)N
• InChI: InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2
• InChIKey: ZUWXHHBROGLWNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₅)benzoyl]-4-chloroaniline
• IUPAC Traditional name: 2-(^2H₅)benzoyl-4-chloroaniline
• Synonyms: (2-Amino-5-chlorophenyl)phenylmethanone-d5; 2-Amino-5-chlorobenzylphenone-d5; 2-Benzoyl-4-chloroaniline-d5; 5-Chloro-2-aminobenzophenone-d5; NSC 84157-d5; Oxazepam-d5 Benzophenone-d5; 2-Amino-5-chlorobenzophenone-d5

Database IDs

• CAS Number: 65854-72-0
• PubChem SID: 162254070
• PubChem CID: 21856549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8576202
• LogD (pH = 7.4): 3.8577163
• Log P: 3.8577175
• Molar Refractivity: 66.1387 cm^3
• Polarizability: 24.992409 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A603492

A labelled metabolite of Diazepam; it had a much weaker anticonvulsant effect.

REFERENCES

• Hara, T., et al.: J. Med. Chem., 21, 263 (1978)