methyl 2-chloro-4-methoxy-5,6-dimethylpyridine-3-carboxylate

• ChemBase ID: 164217
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: c1(c(nc(c(c1OC)C(=O)OC)Cl)C)C
• Canonical SMILES: COC(=O)c1c(Cl)nc(c(c1OC)C)C
• InChI: InChI=1S/C10H12ClNO3/c1-5-6(2)12-9(11)7(8(5)14-3)10(13)15-4/h1-4H3
• InChIKey: DKEGJYCVRWYPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-methoxy-5,6-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-4-methoxy-5,6-dimethylpyridine-3-carboxylate
• Synonyms: 2-Chloro-4-methoxy-5,6-dimethyl-3-pyridinecarboxylic Acid Methyl Ester; Methyl 2-Chloro-4-methoxy-5,6-dimethyl-3-pyridinecarboxylate; 2-Chloro-5,6-dimethyl-4-methoxy Nicotinic Acid Methyl Ester

Database IDs

• PubChem SID: 162258352
• PubChem CID: 71314718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0698874
• LogD (pH = 7.4): 2.0703862
• Log P: 2.0703926
• Molar Refractivity: 57.8884 cm^3
• Polarizability: 21.93369 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - C365435

Omeprazole Acid intermediate.