5-(hydroxymethyl)-6-methylpyridin-3-ol

• ChemBase ID: 799161
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1cc(cc(c1C)CO)O
• Canonical SMILES: OCc1cc(O)cnc1C
• InChI: InChI=1S/C7H9NO2/c1-5-6(4-9)2-7(10)3-8-5/h2-3,9-10H,4H2,1H3
• InChIKey: GDWYNOCOYNASFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-6-methylpyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-6-methylpyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-6-methylpyridin-3-ol

Database IDs

• CAS Number: 755697-75-7

CALCULATED PROPERTIES

• Acid pKa: 9.011212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4490459
• LogD (pH = 7.4): -0.19918314
• Log P: -0.18397152
• Molar Refractivity: 37.2894 cm^3
• Polarizability: 14.26977 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%