2-[(3-fluorophenyl)formamido]acetic acid

• ChemBase ID: 228335
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: C(=O)(NCC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: FVUNEEKVGHCYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)formamido]acetic acid
• IUPAC Traditional name: [(3-fluorophenyl)formamido]acetic acid
• Synonyms: (3-Fluoro-benzoylamino)-acetic acid

Database IDs

• CAS Number: 366-47-2
• MDL Number: MFCD00479174
• PubChem SID: 164284245
• PubChem CID: 729264

CALCULATED PROPERTIES

• Acid pKa: 3.1761582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6314198
• LogD (pH = 7.4): -2.7812974
• Log P: 0.6682474
• Molar Refractivity: 46.3341 cm^3
• Polarizability: 17.197174 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%