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

• ChemBase ID: 270870
• Molecular Formular: C12H12FNO4
• Molecular Mass: 253.2263832
• Monoisotopic Mass: 253.07503609
• SMILES: c1(C(=O)CNC(=O)CCC(=O)O)c(F)cccc1
• Canonical SMILES: O=C(NCC(=O)c1ccccc1F)CCC(=O)O
• InChI: InChI=1S/C12H12FNO4/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: DTKPEFCOFMCEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977018
• PubChem SID: 164326780
• PubChem CID: 50990555

CALCULATED PROPERTIES

• Acid pKa: 3.6646895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4397416
• LogD (pH = 7.4): -2.9261878
• Log P: 0.39317477
• Molar Refractivity: 60.374 cm^3
• Polarizability: 22.980373 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.359

Product Information

• Purity: 95%