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

• ChemBase ID: 54138
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1(C(=O)OCC)nc(on1)C
• Canonical SMILES: CCOC(=O)c1noc(n1)C
• InChI: InChI=1S/C6H8N2O3/c1-3-10-6(9)5-7-4(2)11-8-5/h3H2,1-2H3
• InChIKey: HNDWRTBIZFQJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,2,4-oxadiazole-3-carboxylate
• Synonyms: Ethyl 5-methyl-[1,2,4]oxadiazole-3-carboxylate; ethyl 5-methyl-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 40699-38-5
• MDL Number: MFCD09864941
• PubChem SID: 162058901
• PubChem CID: 13597566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7052783
• LogD (pH = 7.4): 0.7052783
• Log P: 0.7052783
• Molar Refractivity: 37.5496 cm^3
• Polarizability: 13.654509 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): -0.134

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%