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

• ChemBase ID: 249145
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(nnc(o1)C)C(OC(=O)C)C
• Canonical SMILES: CC(=O)OC(c1nnc(o1)C)C
• InChI: InChI=1S/C7H10N2O3/c1-4(11-6(3)10)7-9-8-5(2)12-7/h4H,1-3H3
• InChIKey: CIUSQRANEWPBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164305055
• PubChem CID: 71758678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6065434
• LogD (pH = 7.4): -0.6065434
• Log P: -0.60654336
• Molar Refractivity: 41.2126 cm^3
• Polarizability: 15.468061 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.01

Product Information

• Purity: 95%