ethyl 2,4,5,6-tetrachloropyridine-3-carboxylate

• ChemBase ID: 120425
• Molecular Formular: C8H5Cl4NO2
• Molecular Mass: 288.9428
• Monoisotopic Mass: 286.90743913
• SMILES: c1(c(nc(c(c1Cl)Cl)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)nc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H5Cl4NO2/c1-2-15-8(14)3-4(9)5(10)7(12)13-6(3)11/h2H2,1H3
• InChIKey: LXTTXPJAPFDZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4,5,6-tetrachloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2,4,5,6-tetrachloropyridine-3-carboxylate
• Synonyms: ethyl 2,4,5,6-tetrachloronicotinate

Database IDs

• PubChem SID: 162214778
• PubChem CID: 915726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9723914
• LogD (pH = 7.4): 3.9723914
• Log P: 3.9723914
• Molar Refractivity: 62.0168 cm^3
• Polarizability: 23.753325 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true