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

• ChemBase ID: 54244
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1(C)nc(on1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)C
• InChI: InChI=1S/C6H8N2O3/c1-3-10-6(9)5-7-4(2)8-11-5/h3H2,1-2H3
• InChIKey: YPNCRQZLESKCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40019-21-4
• MDL Number: MFCD08275042
• PubChem SID: 162059007
• PubChem CID: 21498827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1052783
• LogD (pH = 7.4): 1.1052783
• Log P: 0.7052783
• Molar Refractivity: 37.5496 cm^3
• Polarizability: 13.65412 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%