2-{[(2-fluorophenyl)carbamoyl]methoxy}benzoic acid

• ChemBase ID: 228364
• Molecular Formular: C15H12FNO4
• Molecular Mass: 289.2584832
• Monoisotopic Mass: 289.07503609
• SMILES: c1(C(=O)O)c(OCC(=O)Nc2c(F)cccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)COc1ccccc1C(=O)O
• InChI: InChI=1S/C15H12FNO4/c16-11-6-2-3-7-12(11)17-14(18)9-21-13-8-4-1-5-10(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
• InChIKey: DIAPZYQWCZGAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-fluorophenyl)carbamoyl]methoxy}benzoic acid
• IUPAC Traditional name: 2-{[(2-fluorophenyl)carbamoyl]methoxy}benzoic acid
• Synonyms: 2-[(2-Fluoro-phenylcarbamoyl)-methoxy]-benzoic acid

Database IDs

• MDL Number: MFCD03653050
• PubChem SID: 164284274
• PubChem CID: 2375931

CALCULATED PROPERTIES

• Acid pKa: 3.7025218
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7317732
• LogD (pH = 7.4): -0.77637476
• Log P: 2.5281446
• Molar Refractivity: 74.3557 cm^3
• Polarizability: 27.55313 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%