5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 115285
• Molecular Formular: C10H5F2NO3
• Molecular Mass: 225.1484064
• Monoisotopic Mass: 225.02374947
• SMILES: c1(cc(c2c(cc(cc2)F)F)on1)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1onc(c1)C(=O)O
• InChI: InChI=1S/C10H5F2NO3/c11-5-1-2-6(7(12)3-5)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)
• InChIKey: FQAFQXBZWSTPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-(2,4-difluorophenyl)isoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377120
• PubChem SID: 162100435
• PubChem CID: 28951583

CALCULATED PROPERTIES

• Acid pKa: 3.9040432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63205624
• LogD (pH = 7.4): -0.97764295
• Log P: 2.2338548
• Molar Refractivity: 49.8307 cm^3
• Polarizability: 19.136303 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.353

Product Information

• Purity: 95+%