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

• ChemBase ID: 803291
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: o1c(nnc1c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nnc(o1)C(=O)O
• InChI: InChI=1S/C10H8N2O3/c1-6-2-4-7(5-3-6)8-11-12-9(15-8)10(13)14/h2-5H,1H3,(H,13,14)
• InChIKey: WVVMKTPNSXQTEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5913963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2879299
• LogD (pH = 7.4): -1.9792126
• Log P: 1.528005
• Molar Refractivity: 63.8598 cm^3
• Polarizability: 19.870745 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%