3,5,6-trichloro-1,2-dihydropyridin-2-one

• ChemBase编号: 129725
• 分子式: C5H2Cl3NO
• 平均质量: 198.43448
• 单一同位素质量: 196.92019673
• SMILES: O=c1c(Cl)cc(Cl)c(Cl)[nH]1
• Canonical SMILES: Clc1[nH]c(=O)c(cc1Cl)Cl
• InChI: InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10)
• InChIKey: WCYYAQFQZQEUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,6-trichloro-1,2-dihydropyridin-2-one
• IUPAC传统名: TCPy
• 别名: 3,5,6-Trichloro-2-pyridinyl-β-D-glucopyranosiduronic Acid; 3,5,6-Trichloro-2-pyridinol β-D-Glucuronide; 3,5,6-Trichloro-2(1H)-pyridinone; 2,3,5-Trichloro-6-hydroxypyridine; 2-Hydroxy-3,5,6-trichloropyridine; 2-Hydroxyl-3,5,6-trichloropyridine; 3,5,6-Trichloro-2-hydroxypyridine; 3,5,6-Trichloropyridine-2-ol; TCP; 3,5,6-Trichloro-2-pyridinol; TCPy

登记号

• CAS号: 6515-38-4; 58997-12-9
• PubChem SID: 162224014
• PubChem CID: 23017
• Chemspider ID: 21541
• 维基百科标题: TCPy

理论计算性质

• Acid pKa: 6.542685
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8223403
• LogD (pH = 7.4): 1.202079
• Log P: 1.8555552
• 摩尔折射率: 52.403 cm^3
• 极化性: 15.72251 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 172-174 °C; 175-177°C
• 沸点: 254.8 °C @760mmHg
• 闪点: 107.9 °C
• 密度: 1.67g/cm^3

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T773860

A metabolite of Chlorpyrifos (C425300).

Toronto Research Chemicals - T773870

A glucuronide metabolite of Chlorpyrifos (C425300).

参考文献

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