2,4-dichloro-3-(ethoxycarbonyl)-5,6-dimethylpyridin-1-ium-1-olate

• ChemBase ID: 167060
• Molecular Formular: C10H11Cl2NO3
• Molecular Mass: 264.10524
• Monoisotopic Mass: 263.01159858
• SMILES: c1(c([n+](c(c(c1Cl)C(=O)OCC)Cl)[O-])C)C
• Canonical SMILES: CCOC(=O)c1c(Cl)c(C)c([n+](c1Cl)[O-])C
• InChI: InChI=1S/C10H11Cl2NO3/c1-4-16-10(14)7-8(11)5(2)6(3)13(15)9(7)12/h4H2,1-3H3
• InChIKey: VROYSRRGEROIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-(ethoxycarbonyl)-5,6-dimethylpyridin-1-ium-1-olate
• IUPAC Traditional name: 2,4-dichloro-3-(ethoxycarbonyl)-5,6-dimethylpyridin-1-ium-1-olate
• Synonyms: Ethyl 2,4-Dichloro-5,6-dimethylpyridine-3-carboxylate 1-Oxide; 2,4-Dichloro-5,6-dimethyl-3-pyridinecarboxylic Acid Ethyl Ester 1-Oxide; 2,4-Dichloro-5,6-dimethyl Nicotinic Acid Ethyl Ester 1-Oxide

Database IDs

• PubChem SID: 162261193
• PubChem CID: 71315965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.526958
• LogD (pH = 7.4): 2.526958
• Log P: 2.526958
• Molar Refractivity: 64.1031 cm^3
• Polarizability: 23.731392 Å^3
• Polar Surface Area: 51.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D434190

Omeprazole intermediate