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

• ChemBase ID: 228289
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: c1(C(=O)NCC(=O)O)c(F)cccc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: QPLHHPDONGSZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 363-34-8
• MDL Number: MFCD00460020
• PubChem SID: 164284199
• PubChem CID: 679228

CALCULATED PROPERTIES

• Acid pKa: 3.2015738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6075693
• LogD (pH = 7.4): -2.7769191
• Log P: 0.6682474
• Molar Refractivity: 46.3341 cm^3
• Polarizability: 17.198515 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%