octane-1,2,2-tricarboxylic acid triethyl ester | 855368-55-7

• 英文名称: octane-1,2,2-tricarboxylic acid triethyl ester
• 英文别名: Octan-1,2,2-tricarbonsaeure-triaethylester
• CAS: 855368-55-7
• 化学式: C₁₇H₃₀O₆
• 分子量: 330.422
• InChiKey: OYBXCPJCEKODQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.02
• 重原子数：
  23.0
• 可旋转键数：
  12.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  78.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  octane-1,2,2-tricarboxylic acid triethyl ester 在 氢氧化钾 作用下， 反应 15.0h， 生成 2-hexylsuccinic acid
  参考文献：
  名称：

  Inhibition of liver alcohol dehydrogenase and ethanol metabolism by 3-substituted thiolane 1-oxides

  摘要：

  3-Substituted thiolane 1-oxides (methyl, n-butyl, n-hexyl, and phenyl) were prepared and tested as inhibitors of horse, monkey, and rat liver alcohol dehydrogenases and of ethanol metabolism in rats. These compounds inhibit alcohol oxidation in an uncompetitive manner with respect to ethanol as a varied substrate. Lengthening the alkyl substituent increased the inhibitory potency because of tighter binding in the hydrophobic substrate binding pocket of the alcohol dehydrogenases. Thus, the 3-hexyl derivative was the most potent inhibitor of the purified rat liver alcohol dehydrogenase, with a Kii value of 0.13 microM. The 3-butyl derivative was the best inhibitor of ethanol metabolism in rats, with a Kii value of 11 mumol/kg. The acute toxicity in mice of the butyl derivative was 1.4 mmol/kg. Since high concentrations of alcohol do not prevent the inhibitory effects of these compounds, they may be particularly useful for preventing poisoning by methanol or ethylene glycol.

  DOI：

  10.1021/jm00379a009
• 作为产物：
  描述：

  己基丙二酸二乙酯 在 乙醇 、 sodium ethanolate 作用下， 生成 octane-1,2,2-tricarboxylic acid triethyl ester
  参考文献：
  名称：

  Koecher, 1950, vol. 63, p. 15,26,27

  摘要：

  DOI：