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

• ChemBase ID: 803469
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: O(C(=O)Cc1oc(nn1)C)CC
• Canonical SMILES: CCOC(=O)Cc1nnc(o1)C
• InChI: InChI=1S/C7H10N2O3/c1-3-11-7(10)4-6-9-8-5(2)12-6/h3-4H2,1-2H3
• InChIKey: KKFUCWBAGCQOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 18.530905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4042546
• LogD (pH = 7.4): -0.40425456
• Log P: -0.40425456
• Molar Refractivity: 41.7268 cm^3
• Polarizability: 15.469286 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%