[6-(chloromethyl)-4-methoxy-5-methylpyridin-3-yl]methyl 2-methylbenzoate hydrochloride

• ChemBase ID: 164624
• Molecular Formular: C17H19Cl2NO3
• Molecular Mass: 356.24366
• Monoisotopic Mass: 355.07419883
• SMILES: ClCc1ncc(c(c1C)OC)COC(=O)c1ccccc1C.Cl
• Canonical SMILES: COc1c(COC(=O)c2ccccc2C)cnc(c1C)CCl.Cl
• InChI: InChI=1S/C17H18ClNO3.ClH/c1-11-6-4-5-7-14(11)17(20)22-10-13-9-19-15(8-18)12(2)16(13)21-3;/h4-7,9H,8,10H2,1-3H3;1H
• InChIKey: MOALDKYNIWOTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(chloromethyl)-4-methoxy-5-methylpyridin-3-yl]methyl 2-methylbenzoate hydrochloride
• IUPAC Traditional name: [6-(chloromethyl)-4-methoxy-5-methylpyridin-3-yl]methyl 2-methylbenzoate hydrochloride
• Synonyms: 2-Methyl-benzoic Acid (4-Methoxy-6-chloromethyl-5-methyl-3-pyridinyl)methyl Ester Hydrochloride; o-Toluic Acid (4-Methoxy-6-chloromethyl-5-methyl-3-pyridinyl)methyl Ester Hydrochloride; 6-Chloromethyl-4-methoxy-5-methyl-3-pyridylmethanol o-Toluate Hydrochloride

Database IDs

• CAS Number: 1215661-49-6
• PubChem SID: 162258759
• PubChem CID: 46781003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.628718
• LogD (pH = 7.4): 4.013002
• Log P: 4.021409
• Molar Refractivity: 86.4293 cm^3
• Polarizability: 33.15625 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C379935

Intermediate in the preparation of Omeprazole metabolites