5-[(acetyloxy)methyl]-4-chloro-2,3-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 159030
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(c([n+](cc(c1Cl)COC(=O)C)[O-])C)C
• Canonical SMILES: CC(=O)OCc1c[n+]([O-])c(c(c1Cl)C)C
• InChI: InChI=1S/C10H12ClNO3/c1-6-7(2)12(14)4-9(10(6)11)5-15-8(3)13/h4H,5H2,1-3H3
• InChIKey: RKPWKVGMLBEXFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(acetyloxy)methyl]-4-chloro-2,3-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 5-[(acetyloxy)methyl]-4-chloro-2,3-dimethylpyridin-1-ium-1-olate
• Synonyms: 4-Chloro-5,6-dimethyl-3-pyridinemethanol 3-Acetate 1-Oxide; 5-Acetoxymethyl-2,3-dimethyl-4-chloropyridine N-oxide

Database IDs

• CAS Number: 1159976-98-3
• PubChem SID: 162253165
• PubChem CID: 46779926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0037854
• LogD (pH = 7.4): 1.0038062
• Log P: 1.0038065
• Molar Refractivity: 58.5222 cm^3
• Polarizability: 21.683361 Å^3
• Polar Surface Area: 51.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - A167200

Intermediate in the preparation of Omeprazole metabolites.