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

• ChemBase ID: 807554
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: o1nc(nc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C9H6N2O3/c12-9(13)8-10-7(11-14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
• InChIKey: OMPOBDCBGHUPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC Traditional name: 3-phenyl-1,2,4-oxadiazole-5-carboxylic acid
• Synonyms: 3-PHENYL-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 400716-17-8

CALCULATED PROPERTIES

• Acid pKa: 2.5199952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7698536
• LogD (pH = 7.4): -1.4537288
• Log P: 2.1154673
• Molar Refractivity: 58.8186 cm^3
• Polarizability: 18.115997 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%