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

• ChemBase ID: 159032
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c([n+](cc(c1)COC(=O)C)[O-])C)C
• Canonical SMILES: CC(=O)OCc1c[n+]([O-])c(c(c1)C)C
• InChI: InChI=1S/C10H13NO3/c1-7-4-10(6-14-9(3)12)5-11(13)8(7)2/h4-5H,6H2,1-3H3
• InChIKey: CSNXGEFOFOGJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159977-00-0
• PubChem SID: 162253167
• PubChem CID: 46779928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3997248
• LogD (pH = 7.4): 0.39976132
• Log P: 0.39976177
• Molar Refractivity: 53.7174 cm^3
• Polarizability: 19.737898 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: Off-White to Beige Waxy Solid
• Melting Point: 54-56°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A167240

Intermediate in the preparation of Omeprazole metabolites