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

• ChemBase ID: 807555
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: o1nc(nc1C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-2-4-7(5-3-6)8-11-9(10(13)14)15-12-8/h2-5H,1H3,(H,13,14)
• InChIKey: OMSRWAXHRVPMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5200303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27001876
• LogD (pH = 7.4): -0.9539202
• Log P: 2.6152742
• Molar Refractivity: 63.8598 cm^3
• Polarizability: 19.869236 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%