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

• ChemBase ID: 28640
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(oc(nn1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C9H6N2O3/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
• InChIKey: HCTMDIVCEAEJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99066-76-9
• MDL Number: MFCD09972072
• PubChem SID: 160991947
• PubChem CID: 23358687

CALCULATED PROPERTIES

• Acid pKa: 2.5906196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8019767
• LogD (pH = 7.4): -2.492673
• Log P: 1.0145836
• Molar Refractivity: 58.8186 cm^3
• Polarizability: 18.1174 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%