N-[5-chloro-2-(2-chloroacetyl)phenyl]acetamide

• ChemBase ID: 159162
• Molecular Formular: C10H9Cl2NO2
• Molecular Mass: 246.08996
• Monoisotopic Mass: 245.00103389
• SMILES: c1c(ccc(c1NC(=O)C)C(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)c1ccc(cc1NC(=O)C)Cl
• InChI: InChI=1S/C10H9Cl2NO2/c1-6(14)13-9-4-7(12)2-3-8(9)10(15)5-11/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: UTOPXRFTSBAYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-chloro-2-(2-chloroacetyl)phenyl]acetamide
• IUPAC Traditional name: N-[5-chloro-2-(2-chloroacetyl)phenyl]acetamide
• Synonyms: N-[5-chloro-2-(2-chloroacetyl)phenyl]-acetamide; 1-(2’-Acetamido-2,4’-dichlorophenyl)ethan-1-one; N-Acetyl-1-(2'-Amino-2,4'-dichlorophenyl)ethan-1-one

Database IDs

• CAS Number: 68095-20-5
• PubChem SID: 162253297
• PubChem CID: 12477788

CALCULATED PROPERTIES

• Acid pKa: 12.706552
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.559992
• LogD (pH = 7.4): 2.5599902
• Log P: 2.559992
• Molar Refractivity: 60.8818 cm^3
• Polarizability: 22.737482 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - A169490

Kynurenine (K661000) derivatives.