(5,6-dimethylpyridin-3-yl)methyl acetate

• ChemBase ID: 159031
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(c(ncc(c1)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1cnc(c(c1)C)C
• InChI: InChI=1S/C10H13NO2/c1-7-4-10(5-11-8(7)2)6-13-9(3)12/h4-5H,6H2,1-3H3
• InChIKey: LJRBQLHEYBRTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-dimethylpyridin-3-yl)methyl acetate
• IUPAC Traditional name: (5,6-dimethylpyridin-3-yl)methyl acetate
• Synonyms: 5,6-Dimethyl-3-pyridinemethanol 3-Acetate; 5-Acetoxymethyl-2,3-dimethylpyridine

Database IDs

• CAS Number: 1159976-99-4
• PubChem SID: 162253166
• PubChem CID: 46779927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5923862
• LogD (pH = 7.4): 1.0623095
• Log P: 1.0741405
• Molar Refractivity: 49.5012 cm^3
• Polarizability: 19.244839 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - A167235

Intermediate in the preparation of Omeprazole metabolites