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

• ChemBase ID: 308808
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: n1c(noc1CO)c1ccncc1
• Canonical SMILES: OCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C8H7N3O2/c12-5-7-10-8(11-13-7)6-1-3-9-4-2-6/h1-4,12H,5H2
• InChIKey: ZINMZWYBMIZQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 857653-94-2
• MDL Number: MFCD12198486

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32021937
• LogD (pH = 7.4): 0.3207547
• Log P: 0.32076317
• Molar Refractivity: 56.0712 cm^3
• Polarizability: 17.315853 Å^3
• Polar Surface Area: 72.04 Å^2