3,5,6-trichloro-1,2-dihydro(2,3,4,5,6-13C5)pyridin-2-one

• ChemBase ID: 178932
• Molecular Formular: C5H2Cl3NO
• Molecular Mass: 203.39775419
• Monoisotopic Mass: 201.93697092
• SMILES: [nH]1[13c](=O)[13c]([13cH][13c]([13c]1Cl)Cl)Cl
• Canonical SMILES: Cl[13c]1[nH][13c](=O)[13c]([13cH][13c]1Cl)Cl
• InChI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1
• InChIKey: WCYYAQFQZQEUEN-CVMUNTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,6-trichloro-1,2-dihydro(2,3,4,5,6-^1^3C₅)pyridin-2-one
• IUPAC Traditional name: 3,5,6-trichloro(2,3,4,5,6-^1^3C₅)-1H-pyridin-2-one
• Synonyms: 3,5,6-Trichloro-2(1H)-pyridinone-13C5; 2,3,5-Trichloro-6-hydroxypyridine-13C5; 2-Hydroxy-3,5,6-trichloropyridine-13C5; 2-Hydroxyl-3,5,6-trichloropyridine-13C5; 3,5,6-Trichloro-2-hydroxypyridine-13C5; 3,5,6-Trichloropyridine-2-ol-13C5; TCP-13C5; 3,5,6-Trichloro-2-pyridinol-13C5

Database IDs

• CAS Number: 1330171-47-5
• PubChem SID: 164234842
• PubChem CID: 71752700

CALCULATED PROPERTIES

• Acid pKa: 6.542685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8223403
• LogD (pH = 7.4): 1.202079
• Log P: 1.8555552
• Molar Refractivity: 52.403 cm^3
• Polarizability: 15.72251 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Brown Solid
• Melting Point: 165-167°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T773862

A labelled metabolite of Chlorpyrifos (C425300).

REFERENCES

• Barron, M.G., et al.: Environ. Toxicol. Chem., 12, 1469 (1993)
• Tang, J., et al.: Drug Metab. Dispos., 29, 1201 (1993)