ethyl 2-chloro-5,6-dimethylpyridine-3-carboxylate

• ChemBase ID: 168470
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(c(nc(c(c1)C(=O)OCC)Cl)C)C
• Canonical SMILES: CCOC(=O)c1cc(C)c(nc1Cl)C
• InChI: InChI=1S/C10H12ClNO2/c1-4-14-10(13)8-5-6(2)7(3)12-9(8)11/h5H,4H2,1-3H3
• InChIKey: BPYMGOJIXZADHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5,6-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-5,6-dimethylpyridine-3-carboxylate
• Synonyms: 2-Chloro-5,6-dimethyl-3-pyridinecarboxylic Acid Ethyl Ester; Ethyl 2-Chloro-5,6-dimethyl-3-pyridinecarboxylate; Ethyl 2-Chloro-5,6-dimethylnicotinate

Database IDs

• CAS Number: 1159977-35-1
• PubChem SID: 162262602
• PubChem CID: 46781535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.584862
• LogD (pH = 7.4): 2.5848715
• Log P: 2.5848718
• Molar Refractivity: 56.1738 cm^3
• Polarizability: 21.207308 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - E901840

An intermediate in the preparation of Omeprazole metabolites.