4-(methoxymethyl)-2,5-dimethylpyridin-3-ol hydrochloride

• ChemBase ID: 181207
• Molecular Formular: C9H14ClNO2
• Molecular Mass: 203.66596
• Monoisotopic Mass: 203.07130637
• SMILES: c1(c(c(ncc1C)C)O)COC.Cl
• Canonical SMILES: COCc1c(C)cnc(c1O)C.Cl
• InChI: InChI=1S/C9H13NO2.ClH/c1-6-4-10-7(2)9(11)8(6)5-12-3;/h4,11H,5H2,1-3H3;1H
• InChIKey: WNVAMMRKJVHTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)-2,5-dimethylpyridin-3-ol hydrochloride
• IUPAC Traditional name: 4-(methoxymethyl)-2,5-dimethylpyridin-3-ol hydrochloride

Database IDs

• PubChem SID: 164237117
• PubChem CID: 52993164

CALCULATED PROPERTIES

• Acid pKa: 8.893988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09927598
• LogD (pH = 7.4): 0.913113
• Log P: 0.9725764
• Molar Refractivity: 47.0818 cm^3
• Polarizability: 17.9383 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds