(3-methyl-1,2,4-oxadiazol-5-yl)methyl acetate

• ChemBase ID: 71637
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: o1nc(nc1COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1onc(n1)C
• InChI: InChI=1S/C6H8N2O3/c1-4-7-6(11-8-4)3-10-5(2)9/h3H2,1-2H3
• InChIKey: KHYVPAAKUPNERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1,2,4-oxadiazol-5-yl)methyl acetate
• IUPAC Traditional name: (3-methyl-1,2,4-oxadiazol-5-yl)methyl acetate
• Synonyms: (3-Methyl-1,2,4-oxadiazol-5-yl)methyl acetate

Database IDs

• CAS Number: 187970-11-2
• PubChem SID: 162103944
• PubChem CID: 53995720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.123702995
• LogD (pH = 7.4): 0.12370302
• Log P: 0.12370302
• Molar Refractivity: 36.5929 cm^3
• Polarizability: 13.659016 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%