[2-(hydroxymethyl)pyridin-3-yl]methanol

• ChemBase ID: 180468
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1(c(cccn1)CO)CO
• Canonical SMILES: OCc1ncccc1CO
• InChI: InChI=1S/C7H9NO2/c9-4-6-2-1-3-8-7(6)5-10/h1-3,9-10H,4-5H2
• InChIKey: DFTLQVHYDAMGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(hydroxymethyl)pyridin-3-yl]methanol
• IUPAC Traditional name: [2-(hydroxymethyl)pyridin-3-yl]methanol
• Synonyms: Pyridine-2,3-diyldimethanol

Database IDs

• CAS Number: 38070-79-0
• PubChem SID: 164236378
• PubChem CID: 12758260

CALCULATED PROPERTIES

• Acid pKa: 13.990814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7250274
• LogD (pH = 7.4): -0.69801074
• Log P: -0.69765425
• Molar Refractivity: 37.0107 cm^3
• Polarizability: 14.352716 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true