diethyltin bis(2-methylthio-3-pyridinecarboxylate) | 144797-17-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: diethyltin bis(2-methylthio-3-pyridinecarboxylate)
• 英文别名: [diethyl-(2-methylsulfanylpyridine-3-carbonyl)oxystannyl] 2-methylsulfanylpyridine-3-carboxylate
• CAS: 144797-17-1
• 化学式: C₁₈H₂₂N₂O₄S₂Sn
• 分子量: 513.226
• InChiKey: NJQFMYZWZZMHAC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  4.42
• 重原子数：
  27
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  129
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  二乙基氧化锡 、 2-甲硫基烟酸 以 乙醇 、 甲苯 为溶剂， 以75%的产率得到diethyltin bis(2-methylthio-3-pyridinecarboxylate)
  参考文献：
  名称：

  (2-Methylthio-3-Pyridinecarboxylato)-diethyltin and -di-n-butyltin compounds: synthesis, spectroscopic characterization and in vitro antitumour activity. X-ray crystal structure of bis[diethyl(2-methylthio-3-Pyridinecarboxylato)tin] oxide and of diethyltin bis(2-methylthio-3-pyridinecarboxylate)

  摘要：

  The X-ray crystal structures of [diethyl(2-methylthio-3-pyridinecarboxylato)tin] oxide (1a) and diethyltin bis(2-methylthio-3-pyridinecarboxylate) (1b) were determined. Compound 1a is a centrosymmetric dimer with two distinct types of carboxylate moieties and tin atoms with trigonal bipyramidal geometries. Compound 1b is monomeric with a six-coordinate tin atom and two equivalent carboxylate groups chelating the tin atom. Compounds 2a and 2b, the di-n-butyl analogues of 1a and 1b, have also been synthesized and characterized spectroscopically. The in vitro activity of compounds 2b and 2a against the human tumour cell line WiDr, a colon carcinoma, is better than that of cis-platin and doxorubicin. They are much less active than doxorubicin against MCF-7, a mammary tumour cell line. Compound 1b is inactive.

  DOI：

  10.1016/s0277-5387(00)83733-x