methyl 6-(chloromethyl)-4-methoxy-5-methylpyridine-3-carboxylate

• ChemBase ID: 164423
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(c(ncc(c1OC)C(=O)OC)CCl)C
• Canonical SMILES: COC(=O)c1cnc(c(c1OC)C)CCl
• InChI: InChI=1S/C10H12ClNO3/c1-6-8(4-11)12-5-7(9(6)14-2)10(13)15-3/h5H,4H2,1-3H3
• InChIKey: AGXBVGGOIWPKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(chloromethyl)-4-methoxy-5-methylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(chloromethyl)-4-methoxy-5-methylpyridine-3-carboxylate
• Synonyms: Methyl 6-(Chloromethyl)-4-methoxy-5-methyl-3-pyridinecarboxylate; 6-(Chloromethyl)-4-methoxy-5-methyl-3-pyridinecarboxylic Acid Methyl Ester; 6-(Chloromethyl)-4-methoxy-5-methyl Nicotinic Acid Methyl Ester

Database IDs

• CAS Number: 120003-81-8
• PubChem SID: 162258558
• PubChem CID: 68790286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7479298
• LogD (pH = 7.4): 1.7830464
• Log P: 1.7835145
• Molar Refractivity: 56.7755 cm^3
• Polarizability: 21.879082 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - C369245

Omeprazole intermediate.