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

• ChemBase ID: 240992
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: c1(nc(on1)Cc1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1Cc1onc(n1)C(=O)O
• InChI: InChI=1S/C10H7FN2O3/c11-7-4-2-1-3-6(7)5-8-12-9(10(14)15)13-16-8/h1-4H,5H2,(H,14,15)
• InChIKey: LIZKCXIDMCZIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
• Synonyms: 5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18344083
• PubChem SID: 164296902
• PubChem CID: 63383286

CALCULATED PROPERTIES

• Acid pKa: 3.5137172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24513379
• LogD (pH = 7.4): -1.187797
• Log P: 2.225216
• Molar Refractivity: 52.9702 cm^3
• Polarizability: 19.023354 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%