3-(pyridin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 266839
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [nH]1c(noc1=O)c1ncccc1
• Canonical SMILES: O=c1onc([nH]1)c1ccccn1
• InChI: InChI=1S/C7H5N3O2/c11-7-9-6(10-12-7)5-3-1-2-4-8-5/h1-4H,(H,9,10,11)
• InChIKey: ZNULEWLTKFIPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 3-(pyridin-2-yl)-4H-1,2,4-oxadiazol-5-one
• Synonyms: 3-(pyridin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD12815753
• PubChem SID: 164322749
• PubChem CID: 12746669

CALCULATED PROPERTIES

• Acid pKa: 8.919033
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8294777
• LogD (pH = 7.4): 0.81833243
• Log P: 0.82978785
• Molar Refractivity: 39.3574 cm^3
• Polarizability: 15.078474 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 0.092

Product Information

• Purity: 95%