ethyl 5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate

• ChemBase ID: 801348
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: o1c(nnc1c1c(cccc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)c1ccccc1OC
• InChI: InChI=1S/C12H12N2O4/c1-3-17-12(15)11-14-13-10(18-11)8-6-4-5-7-9(8)16-2/h4-7H,3H2,1-2H3
• InChIKey: IBNOOLJJHLKJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
• Synonyms: ETHYL 5-(2-METHOXYPHENYL)-1,3,4-OXADIAZOLE-2-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5596143
• LogD (pH = 7.4): 1.5596143
• Log P: 1.3596144
• Molar Refractivity: 74.7995 cm^3
• Polarizability: 24.569786 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%