3-[(4-chloro-2-fluorophenyl)carbamoyl]propanoic acid

• ChemBase ID: 57359
• Molecular Formular: C10H9ClFNO3
• Molecular Mass: 245.6347632
• Monoisotopic Mass: 245.02549905
• SMILES: c1cc(cc(c1NC(=O)CCC(=O)O)F)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CCC(=O)O
• InChI: InChI=1S/C10H9ClFNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-2,5H,3-4H2,(H,13,14)(H,15,16)
• InChIKey: IAXPBKWZXXEWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-2-fluorophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-chloro-2-fluorophenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(4-Chloro-2-fluorophenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 904810-52-2
• MDL Number: MFCD06067198
• PubChem SID: 162062122
• PubChem CID: 6469015

CALCULATED PROPERTIES

• Acid pKa: 3.574038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13782775
• LogD (pH = 7.4): -1.5693694
• Log P: 1.7825656
• Molar Refractivity: 56.8355 cm^3
• Polarizability: 21.16491 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false