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

• ChemBase ID: 275922
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: n1c(occ1CC(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)Cc1coc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H7F2NO3/c12-8-2-1-6(3-9(8)13)11-14-7(5-17-11)4-10(15)16/h1-3,5H,4H2,(H,15,16)
• InChIKey: DRCROMDBZGXPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917423
• PubChem SID: 164331832
• PubChem CID: 54593928

CALCULATED PROPERTIES

• Acid pKa: 3.8692324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61345005
• LogD (pH = 7.4): -0.98035365
• Log P: 2.24891
• Molar Refractivity: 63.2374 cm^3
• Polarizability: 20.331314 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.43

Product Information

• Purity: 95%