ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 799303
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: o1c(nnc1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)C
• InChI: InChI=1S/C6H8N2O3/c1-3-10-6(9)5-8-7-4(2)11-5/h3H2,1-2H3
• InChIKey: WSWXWCDHGTWBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
• Synonyms: 5-Methyl-[1,3,4]oxadiazole-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 37641-36-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18441993
• LogD (pH = 7.4): -0.18441993
• Log P: -0.38441992
• Molar Refractivity: 37.6754 cm^3
• Polarizability: 13.654018 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%