3,6-dichloro(2,6-13C2,1-15N)pyridine-2-carboxylic acid

• ChemBase ID: 164922
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 194.97823857
• Monoisotopic Mass: 193.95782827
• SMILES: [13c]1(ccc([13c]([15n]1)C(=O)O)Cl)Cl
• Canonical SMILES: Cl[13c]1ccc([13c]([15n]1)C(=O)O)Cl
• InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)/i4+1,5+1,9+1
• InChIKey: HUBANNPOLNYSAD-RZMMYRCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro(2,6-^1^3C₂,1-^1^5N)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3,6-dichloro(2,6-^1^3C₂,1-^1^5N)pyridine-2-carboxylic acid
• Synonyms: 3,6-Dichloro-2-pyridinecarboxylic Acid-13C2,15N; 3,6-Dichloro-2-picolinic Acid-13C2,15N; Cirtoxin-13C2,15N; Dichloro Pyridine Acid-13C2,15N; Dowco 290-13C2,15N; IWD 3523-13C2,15N; Lontrel 100-13C2,15N; Lontrel 3-13C2,15N; Lontrel 300-13C2,15N; Clopyralid-13C2,15N

Database IDs

• PubChem SID: 162259056
• PubChem CID: 46781056

CALCULATED PROPERTIES

• Acid pKa: 3.2026584
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04775728
• LogD (pH = 7.4): -1.217745
• Log P: 2.2272732
• Molar Refractivity: 41.4562 cm^3
• Polarizability: 15.813903 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C587352

Systemic post-emergence herbicide for use in food crops and mesquite.

REFERENCES

• Pik, A.J., J. Agric. Food Chem., 25, 1054 (1977)
• Bovey, R.W., et al.: Weed. Sci., 33, 349 (1977)