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

• ChemBase ID: 267844
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: n1nc(oc1COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1nnc(o1)C
• InChI: InChI=1S/C6H8N2O3/c1-4-7-8-6(11-4)3-10-5(2)9/h3H2,1-2H3
• InChIKey: LQHPMEPSTMMRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547657
• PubChem SID: 164323754
• PubChem CID: 47003131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1753076
• LogD (pH = 7.4): -1.1753076
• Log P: -1.1753076
• Molar Refractivity: 36.7187 cm^3
• Polarizability: 13.659364 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.319

Product Information

• Purity: 95%