3-[(2,4-difluorophenyl)formamido]propanoic acid

• ChemBase ID: 251225
• Molecular Formular: C10H9F2NO3
• Molecular Mass: 229.1801664
• Monoisotopic Mass: 229.05504959
• SMILES: c1(c(cc(cc1)F)F)C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C10H9F2NO3/c11-6-1-2-7(8(12)5-6)10(16)13-4-3-9(14)15/h1-2,5H,3-4H2,(H,13,16)(H,14,15)
• InChIKey: SSYWEPJEANUKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)formamido]propanoic acid
• Synonyms: 3-[(2,4-difluorobenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09802001
• PubChem SID: 164307135
• PubChem CID: 17511949

CALCULATED PROPERTIES

• Acid pKa: 3.4492571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9924435
• LogD (pH = 7.4): -2.3419685
• Log P: 1.0479621
• Molar Refractivity: 51.2499 cm^3
• Polarizability: 18.847626 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%