3-{[2-(2-chlorophenyl)-2-oxoethyl]carbamoyl}propanoic acid

• ChemBase ID: 264281
• Molecular Formular: C12H12ClNO4
• Molecular Mass: 269.68098
• Monoisotopic Mass: 269.04548555
• SMILES: c1(C(=O)CNC(=O)CCC(=O)O)c(Cl)cccc1
• Canonical SMILES: O=C(NCC(=O)c1ccccc1Cl)CCC(=O)O
• InChI: InChI=1S/C12H12ClNO4/c13-9-4-2-1-3-8(9)10(15)7-14-11(16)5-6-12(17)18/h1-4H,5-7H2,(H,14,16)(H,17,18)
• InChIKey: SIGFFHXHUVOAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-chlorophenyl)-2-oxoethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(2-chlorophenyl)-2-oxoethyl]carbamoyl}propanoic acid
• Synonyms: 3-{[2-(2-chlorophenyl)-2-oxoethyl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD13368207
• PubChem SID: 164320191
• PubChem CID: 47002187

CALCULATED PROPERTIES

• Acid pKa: 3.65355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98915637
• LogD (pH = 7.4): -2.4690833
• Log P: 0.8545175
• Molar Refractivity: 64.9624 cm^3
• Polarizability: 25.155748 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.119

Product Information

• Purity: 95%