ethyl 1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 803467
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: o1c(nnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnco1
• InChI: InChI=1S/C5H6N2O3/c1-2-9-5(8)4-7-6-3-10-4/h3H,2H2,1H3
• InChIKey: UKZUBHIKKPLAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 1,3,4-oxadiazole-2-carboxylate
• Synonyms: ETHYL 1,3,4-OXADIAZOLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 19.459354
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30748466
• LogD (pH = 7.4): -0.30748466
• Log P: -0.5074847
• Molar Refractivity: 33.2347 cm^3
• Polarizability: 11.920924 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%