3,5,6-trichloro-4-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 178962
• Molecular Formular: C6H2Cl3NO3
• Molecular Mass: 242.44398
• Monoisotopic Mass: 240.91002597
• SMILES: c1(c(nc(c(c1O)Cl)C(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)c1nc(Cl)c(c(c1Cl)O)Cl
• InChI: InChI=1S/C6H2Cl3NO3/c7-1-3(6(12)13)10-5(9)2(8)4(1)11/h(H,10,11)(H,12,13)
• InChIKey: FGHSIAVNLWSGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6-trichloro-4-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3,5,6-trichloro-4-hydroxypyridine-2-carboxylic acid
• Synonyms: 3,5,6-Trichloro-4-hydroxy-2-pyridinecarboxylic Acid; 3,5,6-Trichloro-4-hydroxy-2-picolinic Acid; 3,5,6-Trichloro-2-pyridinecarboxylic Acid; 3,5,6-Trichloro-2-pyridinyl Acetic Acid; 3,5,6-Trichloropicolinic Acid; 3,5,6-Trichloro-2-picolinic Acid

Database IDs

• CAS Number: 26449-73-0; 40360-44-9
• PubChem SID: 164234872
• PubChem CID: 20536984

CALCULATED PROPERTIES

• Acid pKa: 3.16821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20176744
• LogD (pH = 7.4): -1.556303
• Log P: 2.5277524
• Molar Refractivity: 48.2419 cm^3
• Polarizability: 18.596165 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 194-197°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T774195

Bimodal effect of the picolinic acid derivatives on the rate of wheat and pea germination.

Toronto Research Chemicals - T774185

Bimodal effect of the picolinic acid derivatives on the rate of wheat and pea germination.

REFERENCES

• Hamaker, J., et al.: Science, 141, 363 (1963)
• Hamaker, J., et al.: Science, 141, 363 (1963)