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

• ChemBase ID: 253057
• Molecular Formular: C12H9F2NO3
• Molecular Mass: 253.2015664
• Monoisotopic Mass: 253.05504959
• SMILES: c1(c2c(cc(cc2)F)F)oc(nc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ncc(o1)c1ccc(cc1F)F
• InChI: InChI=1S/C12H9F2NO3/c13-7-1-2-8(9(14)5-7)10-6-15-11(18-10)3-4-12(16)17/h1-2,5-6H,3-4H2,(H,16,17)
• InChIKey: UXHQUUDVIZGIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691323
• PubChem SID: 164308967
• PubChem CID: 16227591

CALCULATED PROPERTIES

• Acid pKa: 4.0722275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2753324
• LogD (pH = 7.4): -1.4005497
• Log P: 1.715695
• Molar Refractivity: 57.5479 cm^3
• Polarizability: 22.765938 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%