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

• ChemBase ID: 269846
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1c(onc1C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1onc(n1)C
• InChI: InChI=1S/C7H10N2O3/c1-3-11-7(10)4-6-8-5(2)9-12-6/h3-4H2,1-2H3
• InChIKey: JHHMWBAJEQAUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13705352
• PubChem SID: 164325756
• PubChem CID: 50988005

CALCULATED PROPERTIES

• Acid pKa: 18.244944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78176606
• LogD (pH = 7.4): 0.7817661
• Log P: 0.7817661
• Molar Refractivity: 41.601 cm^3
• Polarizability: 15.468915 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.03

Product Information

• Purity: 95%