5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol

• ChemBase ID: 125427
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: Oc1c(c(cnc1C)CO)C
• Canonical SMILES: OCc1cnc(c(c1C)O)C
• InChI: InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3
• InChIKey: KKOWAYISKWGDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol
• IUPAC Traditional name: 4-deoxypyridoxine
• Synonyms: 4-Deoxypyridoxine

Database IDs

• CAS Number: 148-51-6
• PubChem SID: 162219777
• PubChem CID: 6094
• Chemspider ID: 5869
• Wikipedia Title: 4-Deoxypyridoxine

CALCULATED PROPERTIES

• Acid pKa: 9.408002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6896564
• LogD (pH = 7.4): 0.25206813
• Log P: 0.32944986
• Molar Refractivity: 42.3306 cm^3
• Polarizability: 16.03009 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true