2-[(2,4-difluorophenyl)formamido]acetic acid

• ChemBase ID: 251215
• Molecular Formular: C9H7F2NO3
• Molecular Mass: 215.1535864
• Monoisotopic Mass: 215.03939953
• SMILES: c1(C(=O)NCC(=O)O)c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C9H7F2NO3/c10-5-1-2-6(7(11)3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
• InChIKey: JHPSRKOZCSKFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-difluorophenyl)formamido]acetic acid
• IUPAC Traditional name: [(2,4-difluorophenyl)formamido]acetic acid
• Synonyms: [(2,4-difluorobenzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09802000
• PubChem SID: 164307125
• PubChem CID: 17499419

CALCULATED PROPERTIES

• Acid pKa: 2.8701522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7683812
• LogD (pH = 7.4): -2.677174
• Log P: 0.8109494
• Molar Refractivity: 46.5505 cm^3
• Polarizability: 17.056597 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%