3-{[2-(2,4-difluorophenyl)-2-oxoethyl]carbamoyl}propanoic acid

• ChemBase ID: 264573
• Molecular Formular: C12H11F2NO4
• Molecular Mass: 271.2168464
• Monoisotopic Mass: 271.06561428
• SMILES: c1(c(cc(cc1)F)F)C(=O)CNC(=O)CCC(=O)O
• Canonical SMILES: O=C(CCC(=O)O)NCC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C12H11F2NO4/c13-7-1-2-8(9(14)5-7)10(16)6-15-11(17)3-4-12(18)19/h1-2,5H,3-4,6H2,(H,15,17)(H,18,19)
• InChIKey: QUDOFUBQPOMQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2,4-difluorophenyl)-2-oxoethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(2,4-difluorophenyl)-2-oxoethyl]carbamoyl}propanoic acid
• Synonyms: 3-{[2-(2,4-difluorophenyl)-2-oxoethyl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD13368248
• PubChem SID: 164320483
• PubChem CID: 47002234

CALCULATED PROPERTIES

• Acid pKa: 3.4924438
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4630632
• LogD (pH = 7.4): -2.8417883
• Log P: 0.5358767
• Molar Refractivity: 60.5904 cm^3
• Polarizability: 22.808308 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.529

Product Information

• Purity: 95%