2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]acetic acid

• ChemBase ID: 115268
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: c1(c2c(cc(cc2)F)F)cc(no1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1noc(c1)c1ccc(cc1F)F
• InChI: InChI=1S/C11H7F2NO3/c12-6-1-2-8(9(13)3-6)10-4-7(14-17-10)5-11(15)16/h1-4H,5H2,(H,15,16)
• InChIKey: AKTIFKJPWGNOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]acetic acid
• Synonyms: [5-(2,4-difluorophenyl)isoxazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD16652869
• PubChem SID: 162101253
• PubChem CID: 33676758

CALCULATED PROPERTIES

• Acid pKa: 3.9593236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6654274
• LogD (pH = 7.4): -0.9679258
• Log P: 2.2140203
• Molar Refractivity: 53.8821 cm^3
• Polarizability: 20.95418 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.441

Product Information

• Purity: 95+%