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

• ChemBase ID: 41561
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(onc1c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O3/c1-14-10(13)9-11-8(12-15-9)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: PTGDVOKVOUFRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259150-97-5
• MDL Number: MFCD08056635
• PubChem SID: 162046324
• PubChem CID: 16486027

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: 63.5877 cm^3
• Polarizability: 20.187763 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%