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

• ChemBase ID: 54140
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: o1nc(nc1C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c1-2-15-11(14)10-12-9(13-16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: GIGKBTJPLNTFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37760-54-6
• MDL Number: MFCD03232737
• PubChem SID: 162058903
• PubChem CID: 6461838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.948618
• LogD (pH = 7.4): 2.948618
• Log P: 2.5486178
• Molar Refractivity: 68.3363 cm^3
• Polarizability: 22.02034 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.695

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%