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

• ChemBase ID: 159037
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: C(c1ncc(c(c1C)OC)COC(=O)c1ccccc1C)OC(=O)C
• Canonical SMILES: COc1c(COC(=O)c2ccccc2C)cnc(c1C)COC(=O)C
• InChI: InChI=1S/C19H21NO5/c1-12-7-5-6-8-16(12)19(22)25-10-15-9-20-17(11-24-14(3)21)13(2)18(15)23-4/h5-9H,10-11H2,1-4H3
• InChIKey: QCGQHFZZHNDHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[(acetyloxy)methyl]-4-methoxy-5-methylpyridin-3-yl}methyl 2-methylbenzoate
• IUPAC Traditional name: {6-[(acetyloxy)methyl]-4-methoxy-5-methylpyridin-3-yl}methyl 2-methylbenzoate
• Synonyms: 2-Methyl-benzoic Acid (4-Methoxy-6-(o-acetyl-methyl)-5-methyl-3-pyridinyl)methyl Ester; o-Toluic Acid [4-Methoxy-6-(o-acetyl-methyl)-5-methyl-3-pyridinyl]methyl Ester; 6-Acetoxymethyl-4-methoxy-5-methyl-3-pyridylmethanol o-Toluate

Database IDs

• CAS Number: 1159977-01-1
• PubChem SID: 162253172
• PubChem CID: 46779930

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8857126
• LogD (pH = 7.4): 3.104215
• Log P: 3.1079426
• Molar Refractivity: 92.5298 cm^3
• Polarizability: 35.79122 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - A167530

Intermediate in the preparation of Omeprazole metabolites