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

• ChemBase ID: 170854
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: OCc1ncc(c(c1C)OC)COC(=O)c1ccccc1C
• Canonical SMILES: COc1c(COC(=O)c2ccccc2C)cnc(c1C)CO
• InChI: InChI=1S/C17H19NO4/c1-11-6-4-5-7-14(11)17(20)22-10-13-8-18-15(9-19)12(2)16(13)21-3/h4-8,19H,9-10H2,1-3H3
• InChIKey: GCCIRXSHKXMPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1159977-41-9
• PubChem SID: 164226764
• PubChem CID: 46781832

CALCULATED PROPERTIES

• Acid pKa: 14.12833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9062436
• LogD (pH = 7.4): 2.636441
• Log P: 2.6668172
• Molar Refractivity: 83.3783 cm^3
• Polarizability: 31.949305 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - H947930

Intermediate in the preparation of Omeprazole metabolites