O-benzoylthiamine chloride hydrochloride | 1052-32-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: O-benzoylthiamine chloride hydrochloride
• 英文别名: Thiamine Benzoate Hydrochloride；2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl benzoate;chloride;hydrochloride
• CAS: 1052-32-0
• 化学式: C₁₉H₂₁N₄O₂S*ClH*Cl
• 分子量: 441.381
• InChiKey: VVIAAKNVDRRCLK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.1
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  O-benzoylthiamine chloride hydrochloride 在 K-Na phosphate buffer 、 cytochrome c 作用下， 以 水 为溶剂， 生成 1-benzoyloxy-2-(2,7-dimethyl-5H-pyrimido[4,5-d]thiazolo[3,2-a]pyrimidin-8-yl)-ethane
  参考文献：
  名称：

  摘要：

  The kinetics of reduction of ferricytochrome c in its reaction with thiamine and its O-substituted structural analogs in phosphate buffer at pH 7.5-7.8 were studied. The reduction rate is proportional to the concentration of thiamine or its derivatives. The dependence of the reaction rate on the oxidant concentration is characterized by negative deviations from linearity. In oxidation with ferricytochrome c, the reactivity of thiamine consdierably exceeds the reactivity of thiamine diphosphate and thiamine monophosphate, and in oxidation with ferricyanide the reaction rate increases in the order thiamine monophosphate < thiamine < thiamine diphosphate. With O-(2-norbornoyl)thiamine, O-(2-adamantyl)acetylthiamine, O-benzoylthiamine, O-(4-nitrobenzoyl)thiamine, or O-(5-nitro-2-chlorobenzoyl)thiamine, the rate of ferricytochrome c reduction is higher than with thiamine. Presumably, the electron transfer to the heme group of the oxidant is preceded by formation of a complex of ferricytochrome c with the neutral tricyclic form of the substrate.

  DOI：

  10.1023/a:1023361817590
• 作为产物：
  描述：

  3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-5-(2-benzoyloxy-ethyl)-4-hydroxy-4-methyl-thiazolidine-2-thione 在 三氯化铝 、 双氧水 作用下， 生成 O-benzoylthiamine chloride hydrochloride
  参考文献：
  名称：

  Yoshida; Unoki, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1952, vol. 72, p. 960,963

  摘要：

  DOI：

文献信息

• Takamizawa,A. et al., Chemical and pharmaceutical bulletin, 1968, vol. 16, # 11, p. 2130 - 2136
  作者：Takamizawa,A. et al.

  DOI：——

  日期：——
• DE685032
  申请人：——

  公开号：——

  公开（公告）日：——
• Vergleich der Wirksamkeit der verschiedenen Aneurinester von organischen Sauren
  作者：Tadashi Sano

  DOI：10.1246/bcsj.19.185

  日期：1944.11
• Matsukawa; Yurugi, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1951, vol. 71, p. 69,70, 71
  作者：Matsukawa、Yurugi

  DOI：——

  日期：——
• Unoki; Katori, Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan, 1954, vol. 74, p. 423
  作者：Unoki、Katori

  DOI：——

  日期：——