5-benzyl-1,2,4-oxadiazole-3-carboxylic acid

• ChemBase ID: 238078
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(nc(on1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C10H8N2O3/c13-10(14)9-11-8(15-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
• InChIKey: KQBWXWIVZOMWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18344092
• PubChem SID: 164293988
• PubChem CID: 63382623

CALCULATED PROPERTIES

• Acid pKa: 3.513895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09833501
• LogD (pH = 7.4): -1.3347077
• Log P: 2.0782452
• Molar Refractivity: 52.7538 cm^3
• Polarizability: 19.218134 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%