| 183242-98-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 183242-98-0
• 化学式: C₂₁H₂₈N₂O₄S₃
• 分子量: 468.662
• InChiKey: SIKKHBFOMFLZKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.12
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  74.76
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 sodium hydroxide 、 氢溴酸 、 苯酚 作用下， 以 水 、 溶剂黄146 为溶剂， 反应 72.0h， 生成 1,4-diaza-7-thiacyclodecane
  参考文献：
  名称：

  Thermodynamic and Kinetic Studies of the Equilibration between the Sulfur- and Carbon-Bonded Forms of the Cobalt(III) Complex with the Ligands 1,4,7-Triazacyclononane and 1,4-Diaza-7-thiacyclodecane.

  摘要：

  The new cyclic thioether 1,4-diaza-7-thiacyclodecane, dathicd, has been synthesized and used for the preparation of the sulfur- and carbon-bonded cobalt(III) complexes: [Co(tacn)(S-dathicd)]Cl-3 . 5H(2)O and [Co(tacn)(C-dathicd)](ClO4)(2) (tacn, 1,4,7-triazacyclononane; C-dathicd, 1,4-diamino-7-thiacyclodecan-8-ide anion). A thermodynamic and kinetic study of the equilibration between these coordination compounds has been performed using W-VIS absorption spectroscopy, IE-HPLC and C-13 NMR ([OH-] = 10(-5)-1.0 M, T = 25.0 degrees C, I = 1.0 M). In basic solution Co(tacn)(S-dathicd)(3+) deprotonates at one of the coordinated amine groups and the base dissociation constant has been determined to K-b(NH) = 0.311 (32) M. The equilibrium constant for the reaction of Co(tacn)(S-dathicd)(3+) with hydroxide ions to give Co(tacn)(C-dathicd)(2+) has been determined to K-f = 1.8 x 10(5) M(-1) at 25 degrees C. The kinetic data have been interpreted in terms of the intermediate formation of a carbanion and this was strongly supported by C-13 NMR CH/CD-exchange studies. It was shown that Co(tacn)(S-dathicd)(3+) exchanges one methylene proton, and only one, prior to the formation of the alkyl complex. The subsequent reaction of the partially C-deuterated (-N-CH2-CH2-CHD-S-) cobalt-sulfur complex to form the alkyl complex gave 100% loss of deuterium. It is concluded that the labile methylene proton is bound to the carbon atom which in the alkyl complex is bound to cobalt(III). From the kinetic data it is estimated that the carbanion reacts with water 270 times faster than it is captured by cobalt(III).

  DOI：

  10.3891/acta.chem.scand.50-0853
• 作为产物：
  描述：

  3-[(2-氨基乙基)硫代]-1-丙胺 在 sodium hydroxide 、 sodium hydride 作用下， 以 乙醚 、 水 为溶剂， 反应 12.0h， 生成
  参考文献：
  名称：

  Thermodynamic and Kinetic Studies of the Equilibration between the Sulfur- and Carbon-Bonded Forms of the Cobalt(III) Complex with the Ligands 1,4,7-Triazacyclononane and 1,4-Diaza-7-thiacyclodecane.

  摘要：

  The new cyclic thioether 1,4-diaza-7-thiacyclodecane, dathicd, has been synthesized and used for the preparation of the sulfur- and carbon-bonded cobalt(III) complexes: [Co(tacn)(S-dathicd)]Cl-3 . 5H(2)O and [Co(tacn)(C-dathicd)](ClO4)(2) (tacn, 1,4,7-triazacyclononane; C-dathicd, 1,4-diamino-7-thiacyclodecan-8-ide anion). A thermodynamic and kinetic study of the equilibration between these coordination compounds has been performed using W-VIS absorption spectroscopy, IE-HPLC and C-13 NMR ([OH-] = 10(-5)-1.0 M, T = 25.0 degrees C, I = 1.0 M). In basic solution Co(tacn)(S-dathicd)(3+) deprotonates at one of the coordinated amine groups and the base dissociation constant has been determined to K-b(NH) = 0.311 (32) M. The equilibrium constant for the reaction of Co(tacn)(S-dathicd)(3+) with hydroxide ions to give Co(tacn)(C-dathicd)(2+) has been determined to K-f = 1.8 x 10(5) M(-1) at 25 degrees C. The kinetic data have been interpreted in terms of the intermediate formation of a carbanion and this was strongly supported by C-13 NMR CH/CD-exchange studies. It was shown that Co(tacn)(S-dathicd)(3+) exchanges one methylene proton, and only one, prior to the formation of the alkyl complex. The subsequent reaction of the partially C-deuterated (-N-CH2-CH2-CHD-S-) cobalt-sulfur complex to form the alkyl complex gave 100% loss of deuterium. It is concluded that the labile methylene proton is bound to the carbon atom which in the alkyl complex is bound to cobalt(III). From the kinetic data it is estimated that the carbanion reacts with water 270 times faster than it is captured by cobalt(III).

  DOI：

  10.3891/acta.chem.scand.50-0853