[5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methyl acetate

• ChemBase ID: 159008
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(c(ncc(c1OC)CO)COC(=O)C)C
• Canonical SMILES: COc1c(CO)cnc(c1C)COC(=O)C
• InChI: InChI=1S/C11H15NO4/c1-7-10(6-16-8(2)14)12-4-9(5-13)11(7)15-3/h4,13H,5-6H2,1-3H3
• InChIKey: FNMCMPIACYABKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methyl acetate
• IUPAC Traditional name: [5-(hydroxymethyl)-4-methoxy-3-methylpyridin-2-yl]methyl acetate
• Synonyms: 4-Methoxy-3-methyl-2,5-pyridinedimethanol 2-Acetate; 2-Acetoxymethyl-5-hydroxymethyl-4-methoxy-3-methylpyridine

Database IDs

• CAS Number: 120003-77-2
• PubChem SID: 162253143
• PubChem CID: 46779920

CALCULATED PROPERTIES

• Acid pKa: 14.408456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12516457
• LogD (pH = 7.4): 0.09544644
• Log P: 0.09922128
• Molar Refractivity: 57.6666 cm^3
• Polarizability: 22.504795 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A165630

Intermediate in the preparation of Omeprazole metabolites

REFERENCES

• Renberg, L., et al.: Drug Metab. Disposition, 17, 69 (1989)