3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoic acid

• ChemBase ID: 253060
• Molecular Formular: C12H9F2NO3
• Molecular Mass: 253.2015664
• Monoisotopic Mass: 253.05504959
• SMILES: c1(c2c(F)cccc2F)oc(nc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1c(F)cccc1F
• InChI: InChI=1S/C12H9F2NO3/c13-7-2-1-3-8(14)12(7)9-6-15-10(18-9)4-5-11(16)17/h1-3,6H,4-5H2,(H,16,17)
• InChIKey: QSDXPHFFQRKPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoic acid
• Synonyms: 3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD08691326
• PubChem SID: 164308970
• PubChem CID: 16227594

CALCULATED PROPERTIES

• Acid pKa: 4.176322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37454477
• LogD (pH = 7.4): -1.3337525
• Log P: 1.715695
• Molar Refractivity: 57.5479 cm^3
• Polarizability: 22.772799 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%