{5-[(acetyloxy)methyl]-4-methoxy-3-methylpyridin-2-yl}methyl acetate

• ChemBase ID: 162146
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(c(ncc(c1OC)COC(=O)C)COC(=O)C)C
• Canonical SMILES: COc1c(COC(=O)C)cnc(c1C)COC(=O)C
• InChI: InChI=1S/C13H17NO5/c1-8-12(7-19-10(3)16)14-5-11(13(8)17-4)6-18-9(2)15/h5H,6-7H2,1-4H3
• InChIKey: RATCJSXYXAYRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(acetyloxy)methyl]-4-methoxy-3-methylpyridin-2-yl}methyl acetate
• IUPAC Traditional name: {5-[(acetyloxy)methyl]-4-methoxy-3-methylpyridin-2-yl}methyl acetate
• Synonyms: 2,5-Bis[(acetyloxy)methyl-4-methoxy-3-methylpyridine

Database IDs

• PubChem SID: 162256281
• PubChem CID: 71314022

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31808975
• LogD (pH = 7.4): 0.5366186
• Log P: 0.5403467
• Molar Refractivity: 66.8181 cm^3
• Polarizability: 26.35818 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - B400570

Intermediate in the preparation of Omeprazole metabolites.