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

• ChemBase ID: 159029
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(c(ncc(c1Cl)COC(=O)C)C)C
• Canonical SMILES: CC(=O)OCc1cnc(c(c1Cl)C)C
• InChI: InChI=1S/C10H12ClNO2/c1-6-7(2)12-4-9(10(6)11)5-14-8(3)13/h4H,5H2,1-3H3
• InChIKey: FIVAPJHOKMWRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-5,6-dimethylpyridin-3-yl)methyl acetate
• IUPAC Traditional name: (4-chloro-5,6-dimethylpyridin-3-yl)methyl acetate
• Synonyms: 4-Chloro-5,6-dimethyl-3-pyridinemethanol 3-Acetate; 5-Acetoxymethyl-2,3-dimethyl-4-chloropyridine

Database IDs

• CAS Number: 1159976-97-2
• PubChem SID: 162253164
• PubChem CID: 46779925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5944222
• LogD (pH = 7.4): 1.6770147
• Log P: 1.6781852
• Molar Refractivity: 54.306 cm^3
• Polarizability: 21.157402 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 Oil

DETAILS

Toronto Research Chemicals - A167190

Intermediate in the preparation of Omeprazole metabolites