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

• ChemBase ID: 287824
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: O=C(c1noc(c2ccc(OC)cc2)n1)OCC
• Canonical SMILES: CCOC(=O)c1noc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C12H12N2O4/c1-3-17-12(15)10-13-11(18-14-10)8-4-6-9(16-2)7-5-8/h4-7H,3H2,1-2H3
• InChIKey: PZRYIROHFJDHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151098-14-5
• MDL Number: MFCD10568207
• PubChem SID: 180673355
• PubChem CID: 19959161

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3525338
• LogD (pH = 7.4): 2.3525338
• Log P: 2.3525338
• Molar Refractivity: 74.6737 cm^3
• Polarizability: 24.562956 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%