3-(hydroxymethyl)pyridin-2-ol

• ChemBase ID: 803933
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: n1c(c(ccc1)CO)O
• Canonical SMILES: OCc1cccnc1O
• InChI: InChI=1S/C6H7NO2/c8-4-5-2-1-3-7-6(5)9/h1-3,8H,4H2,(H,7,9)
• InChIKey: YDAXUHZQROIJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)pyridin-2-ol
• IUPAC Traditional name: 3-(hydroxymethyl)pyridin-2-ol
• Synonyms: 3-(HYDROXYMETHYL)PYRIDIN-2-OL

Database IDs

• CAS Number: 42463-41-2

CALCULATED PROPERTIES

• Acid pKa: 11.618829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2789543
• LogD (pH = 7.4): 0.27908787
• Log P: 0.27911583
• Molar Refractivity: 33.0114 cm^3
• Polarizability: 12.514128 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%