4-氨基甲酰哌啶-1-二硫代甲酸钠 | 95480-31-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 4-氨基甲酰哌啶-1-二硫代甲酸钠
• 英文名称: 4-Carboxamidopiperidine-N-dithiocarboxylate
• 英文别名: 4-carbamoylpiperidine-1-carbodithioic acid
• CAS: 95480-31-2
• 化学式: C₇H₁₂N₂OS₂
• 分子量: 204.317
• InChiKey: FWNLWTVFLHALPX-UHFFFAOYSA-N

物化性质

• 沸点：
  389.7±45.0 °C(Predicted)
• 密度：
  1.338±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  79.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-氨基甲酰哌啶-1-二硫代甲酸钠 以 乙醇 为溶剂， 反应 15.0h， 生成
  参考文献：
  名称：

  Synthesis, characterization, HOMO–LUMO study, and antimicrobial activity of organotin(IV) complexes of 4-piperidine carboxamide and its Schiff base

  摘要：

  A series of organotin(IV) complexes has been synthesized by reacting 4-piperidine carboxamide with CS2 and R2SnCl2/R3SnCl in 1:1M/L ratio at room temperature. The synthesized complexes were further treated with benzaldehyde to synthesize Schiff bases under stirring. All the complexes were characterized by elemental analysis, FT-IR, H-1 and C-13 NMR. FT-IR and semi-empirical study confirm the bidentate nature of ligand. The complexes exhibit four-coordinate geometry in solution. Thermodynamic parameters and molecular descriptors were calculated by using semi-empirical PM3 method. HOMO-LUMO calculations show that chlorodiorganotin complexes are more susceptible to nucleophilic attack when compared with triorganotin complexes. Negative heats of formation at 298K demonstrate that 1, 4, and 7 are thermodynamically stable. The antimicrobial results have shown that complexes containing Schiff base exhibit significantly better activity compared to complexes with carboxamide derivatives.

  DOI：

  10.1080/00958972.2013.869584
• 作为产物：
  描述：

  二硫化碳 、 哌啶-4-甲酰胺 以 乙醇 为溶剂， 反应 0.5h， 以76%的产率得到4-氨基甲酰哌啶-1-二硫代甲酸钠
  参考文献：
  名称：

  Synthesis, characterization, HOMO–LUMO study, and antimicrobial activity of organotin(IV) complexes of 4-piperidine carboxamide and its Schiff base

  摘要：

  A series of organotin(IV) complexes has been synthesized by reacting 4-piperidine carboxamide with CS2 and R2SnCl2/R3SnCl in 1:1M/L ratio at room temperature. The synthesized complexes were further treated with benzaldehyde to synthesize Schiff bases under stirring. All the complexes were characterized by elemental analysis, FT-IR, H-1 and C-13 NMR. FT-IR and semi-empirical study confirm the bidentate nature of ligand. The complexes exhibit four-coordinate geometry in solution. Thermodynamic parameters and molecular descriptors were calculated by using semi-empirical PM3 method. HOMO-LUMO calculations show that chlorodiorganotin complexes are more susceptible to nucleophilic attack when compared with triorganotin complexes. Negative heats of formation at 298K demonstrate that 1, 4, and 7 are thermodynamically stable. The antimicrobial results have shown that complexes containing Schiff base exhibit significantly better activity compared to complexes with carboxamide derivatives.

  DOI：

  10.1080/00958972.2013.869584

文献信息

• Synthesis, characterization, HOMO–LUMO study, and antimicrobial activity of organotin(IV) complexes of 4-piperidine carboxamide and its Schiff base
  作者：Muhammad Rizwan、Saqib Ali、Saira Shahzadi、Saroj K. Sharma、Kushal Qanungo、Muhammad Shahid、Sohail Mahmood

  DOI：10.1080/00958972.2013.869584

  日期：2014.1.17

  A series of organotin(IV) complexes has been synthesized by reacting 4-piperidine carboxamide with CS2 and R2SnCl2/R3SnCl in 1:1M/L ratio at room temperature. The synthesized complexes were further treated with benzaldehyde to synthesize Schiff bases under stirring. All the complexes were characterized by elemental analysis, FT-IR, H-1 and C-13 NMR. FT-IR and semi-empirical study confirm the bidentate nature of ligand. The complexes exhibit four-coordinate geometry in solution. Thermodynamic parameters and molecular descriptors were calculated by using semi-empirical PM3 method. HOMO-LUMO calculations show that chlorodiorganotin complexes are more susceptible to nucleophilic attack when compared with triorganotin complexes. Negative heats of formation at 298K demonstrate that 1, 4, and 7 are thermodynamically stable. The antimicrobial results have shown that complexes containing Schiff base exhibit significantly better activity compared to complexes with carboxamide derivatives.