ethyl 3,4,5-trichloro-6-hydroxypyridine-2-carboxylate

• ChemBase ID: 178967
• Molecular Formular: C8H6Cl3NO3
• Molecular Mass: 270.49714
• Monoisotopic Mass: 268.9413261
• SMILES: c1(c(nc(c(c1Cl)Cl)C(=O)OCC)O)Cl
• Canonical SMILES: CCOC(=O)c1nc(O)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C8H6Cl3NO3/c1-2-15-8(14)6-4(10)3(9)5(11)7(13)12-6/h2H2,1H3,(H,12,13)
• InChIKey: BXXVCOBIULFGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4,5-trichloro-6-hydroxypyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3,4,5-trichloro-6-hydroxypyridine-2-carboxylate
• Synonyms: 3,4,5-Trichloro-6-hydroxy-2-pyridinecarboxylic Acid Ethyl Ester; 3,4,5-Trichloro-1,6-dihydro-6-oxo-2-Pyridinecarboxylic Acid Ethyl Ester; 3,4,5-Trichloro-6-hydroxy-2-picolinic Acid Ethyl Ester

Database IDs

• PubChem SID: 164234877
• PubChem CID: 71752708

CALCULATED PROPERTIES

• Acid pKa: 8.927254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4045749
• LogD (pH = 7.4): 3.3922188
• Log P: 3.4047348
• Molar Refractivity: 57.0118 cm^3
• Polarizability: 22.370888 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator