[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanol

• ChemBase ID: 34519
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: o1nc(nc1CO)c1cnccc1
• Canonical SMILES: OCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C8H7N3O2/c12-5-7-10-8(11-13-7)6-2-1-3-9-4-6/h1-4,12H,5H2
• InChIKey: TXGJQRAXYKPEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanol
• IUPAC Traditional name: [3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methanol
• Synonyms: (3-Pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanol; [3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methanol

Database IDs

• CAS Number: 1119451-10-3
• MDL Number: MFCD12027101
• PubChem SID: 160997826
• PubChem CID: 25219500

CALCULATED PROPERTIES

• Acid pKa: 12.832609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3149947
• LogD (pH = 7.4): 0.32068837
• Log P: 0.32076317
• Molar Refractivity: 56.0712 cm^3
• Polarizability: 17.317324 Å^3
• Polar Surface Area: 72.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false