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

• ChemBase ID: 113283
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(Nc1cc(Cl)ccc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCC(=O)O
• InChI: InChI=1S/C10H10ClNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-3,6H,4-5H2,(H,12,13)(H,14,15)
• InChIKey: FUYXHCXIVNUOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15386-96-6
• MDL Number: MFCD00449641
• PubChem SID: 162098570
• PubChem CID: 749489

CALCULATED PROPERTIES

• Acid pKa: 3.8684018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0036983315
• LogD (pH = 7.4): -1.5897659
• Log P: 1.6398636
• Molar Refractivity: 56.6191 cm^3
• Polarizability: 21.36222 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.381

Product Information

• Purity: 95+%