ethyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate

• ChemBase ID: 54303
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(C(=O)OCC)nc(on1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c1-2-15-11(14)9-12-10(16-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: HPUMZVCZZDZNTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate
• Synonyms: 5-Phenyl-[1,2,4]oxadiazole-3-carboxylic acid ethyl ester; Ethyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 37384-62-6
• MDL Number: MFCD01764002
• PubChem SID: 162059066
• PubChem CID: 4295554

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5486178
• Log P: 2.5486178
• Molar Refractivity: 68.2105 cm^3
• Polarizability: 22.021852 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5486178

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%