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

• ChemBase ID: 274600
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: n1c(noc1CO)c1ccncc1.Cl
• Canonical SMILES: OCc1onc(n1)c1ccncc1.Cl
• InChI: InChI=1S/C8H7N3O2.ClH/c12-5-7-10-8(11-13-7)6-1-3-9-4-2-6;/h1-4,12H,5H2;1H
• InChIKey: VOFCMAMFPLPWIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838906
• PubChem SID: 164330510
• PubChem CID: 54593276

CALCULATED PROPERTIES

• Acid pKa: 12.835292
• 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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.849

Product Information

• Purity: 95%