4-bromo-2-(2-chlorobenzoyl)aniline

• ChemBase ID: 159845
• Molecular Formular: C13H9BrClNO
• Molecular Mass: 310.57366
• Monoisotopic Mass: 308.95560359
• SMILES: c1cccc(c1Cl)C(=O)c1cc(ccc1N)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1ccccc1Cl)N
• InChI: InChI=1S/C13H9BrClNO/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15/h1-7H,16H2
• InChIKey: GTLLBGFJGUJABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(2-chlorobenzoyl)aniline
• IUPAC Traditional name: 4-bromo-2-(2-chlorobenzoyl)aniline
• Synonyms: (2-Amino-5-bromophenyl)(2-chlorophenyl)methanone; 5-Bromo-2'-chloro-2-aminobenzophenone; 2-Amino-5-bromo-2'-chlorobenzophenone

Database IDs

• CAS Number: 60773-49-1
• PubChem SID: 162253980
• PubChem CID: 162923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.626351
• LogD (pH = 7.4): 4.6264687
• Log P: 4.62647
• Molar Refractivity: 73.7615 cm^3
• Polarizability: 27.77681 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Bright Yellow Solid
• Melting Point: 85-87°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A601600

Phenazepam metabolite.

REFERENCES

• Milkowski, W., et al.: Eur. J. Med. Chem., 20, 345 (1985)
• Kopanitsa, M., et al.: Neuropharmacol., 43, 764 (1985)