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

• ChemBase ID: 803285
• Molecular Formular: C3H2N2O3
• Molecular Mass: 114.05958
• Monoisotopic Mass: 114.00654193
• SMILES: o1c(nnc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnco1
• InChI: InChI=1S/C3H2N2O3/c6-3(7)2-5-4-1-8-2/h1H,(H,6,7)
• InChIKey: GYZPQJVSAQBAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944907-12-4

CALCULATED PROPERTIES

• Acid pKa: 2.532956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.872575
• LogD (pH = 7.4): -4.5201435
• Log P: -1.0101867
• Molar Refractivity: 23.717 cm^3
• Polarizability: 8.143571 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%