3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase ID: 807557
• Molecular Formular: C9H5FN2O3
• Molecular Mass: 208.1460032
• Monoisotopic Mass: 208.02842025
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C9H5FN2O3/c10-6-3-1-5(2-4-6)7-11-8(9(13)14)15-12-7/h1-4H,(H,13,14)
• InChIKey: GEJDGJSXCYEQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
• Synonyms: 3-(4-FLUOROPHENYL)-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 944896-51-9

CALCULATED PROPERTIES

• Acid pKa: 2.5200264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.62285787
• LogD (pH = 7.4): -1.3067566
• Log P: 2.262438
• Molar Refractivity: 59.035 cm^3
• Polarizability: 17.906208 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%