3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 30918
• Molecular Formular: C10H6FNO3
• Molecular Mass: 207.1579432
• Monoisotopic Mass: 207.03317128
• SMILES: c1(c(noc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1conc1c1ccc(cc1)F
• InChI: InChI=1S/C10H6FNO3/c11-7-3-1-6(2-4-7)9-8(10(13)14)5-15-12-9/h1-5H,(H,13,14)
• InChIKey: XXDHPFKMYSLBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(4-Fluoro-phenyl)-isoxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11053213
• PubChem SID: 160994225
• PubChem CID: 23447885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.75008035
• LogD (pH = 7.4): -0.93259716
• Log P: 2.1711516
• Molar Refractivity: 49.7368 cm^3
• Polarizability: 19.32327 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.092331

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false