1-(2-amino-4-chlorophenyl)-2-chloroethan-1-one

• ChemBase ID: 159820
• Molecular Formular: C8H7Cl2NO
• Molecular Mass: 204.05328
• Monoisotopic Mass: 202.99046921
• SMILES: c1c(ccc(c1N)C(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)c1ccc(cc1N)Cl
• InChI: InChI=1S/C8H7Cl2NO/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4,11H2
• InChIKey: VDLXWVJCSVAOKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-chlorophenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(2-amino-4-chlorophenyl)-2-chloroethanone
• Synonyms: 1-(2-Amino-4-chlorophenyl)-2-chloro-ethanone; 2'-Amino-2,4'-dichloroacetophenone; 1-(2'-Amino-2,4'-dichlorophenyl)ethan-1-one

Database IDs

• CAS Number: 64605-37-4
• PubChem SID: 162253955
• PubChem CID: 12477781

CALCULATED PROPERTIES

• Acid pKa: 15.480142
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4933202
• LogD (pH = 7.4): 2.4933555
• Log P: 2.4933558
• Molar Refractivity: 50.7192 cm^3
• Polarizability: 18.964499 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Green Solid

DETAILS

Toronto Research Chemicals - A604695

Kynurenine (K661000) derivatives. Inhibitor of rat brain kynurenine aminotransferase.

REFERENCES

• Varasi, M. et al.; Eur. J. Med. Chem. 31, 11 (1996)