1-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}pyridin-1-ium chloride

• ChemBase ID: 80971
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: [n+]1(ccccc1)Cc1cnc(c(c1CO)O)C.[Cl-]
• Canonical SMILES: OCc1c(cnc(c1O)C)C[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C13H14N2O2.ClH/c1-10-13(17)12(9-16)11(7-14-10)8-15-5-3-2-4-6-15;/h2-7,16H,8-9H2,1H3;1H
• InChIKey: NAWQRNLNQMAQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}pyridin-1-ium chloride
• Synonyms: [3-hydroxy-2-methyl-5-(pyridinium-1-ylmethyl)-4-pyridyl]methanol chloride

Database IDs

• MDL Number: MFCD00204855
• PubChem SID: 162068090
• PubChem CID: 2776819

CALCULATED PROPERTIES

• Acid pKa: 9.274876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.912062
• LogD (pH = 7.4): -3.6326497
• Log P: -3.6205392
• Molar Refractivity: 65.9005 cm^3
• Polarizability: 24.94946 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true