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

• ChemBase ID: 54142
• Molecular Formular: C10H9N3O3
• Molecular Mass: 219.19676
• Monoisotopic Mass: 219.06439116
• SMILES: c1(c2cccnc2)nc(on1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C10H9N3O3/c1-2-15-10(14)9-12-8(13-16-9)7-4-3-5-11-6-7/h3-6H,2H2,1H3
• InChIKey: UCJHAHJTNSHCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(pyridin-3-yl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(pyridin-3-yl)-1,2,4-oxadiazole-5-carboxylate
• Synonyms: Ethyl 3-pyridin-3-yl-[1,2,4]oxadiazole-5-carboxylate

Database IDs

• MDL Number: MFCD09908125
• PubChem SID: 162058905
• PubChem CID: 24944453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3091558
• LogD (pH = 7.4): 1.3147784
• Log P: 1.3148507
• Molar Refractivity: 66.1794 cm^3
• Polarizability: 21.1663 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%