3-[(2-chlorophenyl)carbamoyl]propanoic acid

• ChemBase ID: 113218
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: N(C(=O)CCC(=O)O)c1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC(=O)O
• InChI: InChI=1S/C10H10ClNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: GWHPLVIIGOTUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(2-Chlorophenyl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD00449646
• PubChem SID: 162097630
• PubChem CID: 2046455

CALCULATED PROPERTIES

• Acid pKa: 3.8738332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.008937614
• LogD (pH = 7.4): -1.5870516
• Log P: 1.6398636
• Molar Refractivity: 56.6191 cm^3
• Polarizability: 21.373756 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.342

Product Information

• Purity: 95+%