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

• ChemBase ID: 41369
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(nc(on1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c1-14-10(13)8-11-9(15-12-8)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: GBLKMWNAOLRGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate
• IUPAC Traditional name: methyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate
• Synonyms: Methyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate

Database IDs

• CAS Number: 37384-61-5
• MDL Number: MFCD00974530
• PubChem SID: 162046132
• PubChem CID: 712092

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1988337
• LogD (pH = 7.4): 2.1988337
• Log P: 2.1988337
• Molar Refractivity: 63.4619 cm^3
• Polarizability: 20.189264 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 116 °C; 113-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%