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

• ChemBase ID: 266841
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [nH]1c(noc1=O)c1ccncc1
• Canonical SMILES: O=c1onc([nH]1)c1ccncc1
• InChI: InChI=1S/C7H5N3O2/c11-7-9-6(10-12-7)5-1-3-8-4-2-5/h1-4H,(H,9,10,11)
• InChIKey: RDGQKNGDCGSGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12774152
• PubChem SID: 164322751
• PubChem CID: 456852

CALCULATED PROPERTIES

• Acid pKa: 9.221119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4423372
• LogD (pH = 7.4): 0.4381579
• Log P: 0.44393754
• Molar Refractivity: 39.7294 cm^3
• Polarizability: 15.073834 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%