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

• ChemBase ID: 276092
• Molecular Formular: C9H5FN2O3
• Molecular Mass: 208.1460032
• Monoisotopic Mass: 208.02842025
• SMILES: c1(nc(on1)c1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1c1onc(n1)C(=O)O
• InChI: InChI=1S/C9H5FN2O3/c10-6-4-2-1-3-5(6)8-11-7(9(13)14)12-15-8/h1-4H,(H,13,14)
• InChIKey: ZIZDDGDNLWJZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09027681
• PubChem SID: 164332002
• PubChem CID: 53418234

CALCULATED PROPERTIES

• Acid pKa: 3.5069714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2758435
• LogD (pH = 7.4): -1.1528305
• Log P: 2.262438
• Molar Refractivity: 58.9092 cm^3
• Polarizability: 17.915691 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%