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

• ChemBase ID: 292059
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: O=C(c1nnc(c2ccc(OC)cc2)o1)OCC
• Canonical SMILES: CCOC(=O)c1nnc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H12N2O4/c1-3-17-12(15)11-14-13-10(18-11)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3
• InChIKey: PZYYPTIVTNFIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
• Synonyms: Ethyl 5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate

Database IDs

• CAS Number: 99367-44-9
• MDL Number: MFCD20441302
• PubChem SID: 180677590
• PubChem CID: 13407471

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: 24.562983 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%