3,5-(t-Bu)2-4-OH-C6H2COOSn(CH2C(CH3)2Ph)3 | 1365766-50-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3,5-(t-Bu)2-4-OH-C6H2COOSn(CH2C(CH3)2Ph)3
• CAS: 1365766-50-2
• 化学式: C₄₅H₆₀O₃Sn
• 分子量: 767.68
• InChiKey: LIVWIMWZDMGLAL-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  12.02
• 重原子数：
  49.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  tris(2-phenyl-2-methylpropyl)tin hydroxide 、 3,5-二叔丁基-4-羟基苯甲酸 以 甲苯 为溶剂， 以83%的产率得到3,5-(t-Bu)2-4-OH-C6H2COOSn(CH2C(CH3)2Ph)3
  参考文献：
  名称：

  Synthesis, Characterization, and In Vitro Cytotoxicity of Triorganotin 3,5-Di-tert-butyl-4-hydroxybenzoates

  摘要：

  The triorganotin 3,5-di-tert-butyl-4-hydroxybenzoates, 3,5-(t-Bu)(2)-4-HO-C6H2COOSnR3 (R = c-C6H11, 1; C6H5, 2; C6H5CH2, 3; C6H5C(CH3)(2)CH2, 4), have been synthesized and characterized by elemental analysis, IR, and H-1 and C-13 NMR spectra. The crystal structures of 1 and 4 have been determined by X-ray single crystal diffraction and show that the tin atom possesses a distorted tetrahedral geometry. Intermolecular O-H center dot center dot center dot O hydrogen bond in 1 connects neighboring molecules into a cyclic tetramer. The in vitro cytotoxicity of the compounds against the human tumor cell lines A549 was found to be higher than that of cis-platin used clinically.

  DOI：

  10.1080/15533174.2011.609233