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

• ChemBase ID: 285527
• Molecular Formular: C10H7FN2O3
• Molecular Mass: 222.1725832
• Monoisotopic Mass: 222.04407031
• SMILES: c1(nc(c2c(ccc(c2)C)F)on1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)c1onc(n1)C(=O)O)F
• InChI: InChI=1S/C10H7FN2O3/c1-5-2-3-7(11)6(4-5)9-12-8(10(14)15)13-16-9/h2-4H,1H3,(H,14,15)
• InChIKey: WWEGHWHKMGDWTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18344062
• PubChem SID: 180671058
• PubChem CID: 63382757

CALCULATED PROPERTIES

• Acid pKa: 3.5069559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7756355
• LogD (pH = 7.4): -0.6530287
• Log P: 2.762245
• Molar Refractivity: 63.9504 cm^3
• Polarizability: 19.65602 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%