1-acetyl trimethylammonium chloride-4-benzoyl thiosemicarbazide | 1000886-19-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1-acetyl trimethylammonium chloride-4-benzoyl thiosemicarbazide
• 英文别名: H2GTBzIT
• CAS: 1000886-19-0
• 化学式: C₁₃H₁₉N₄O₂S*Cl
• 分子量: 330.838
• InChiKey: ZQOJDHZTNKZXDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.97
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  70.23
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  chromium chloride hexahydrate 、 1-acetyl trimethylammonium chloride-4-benzoyl thiosemicarbazide 以 乙醇 为溶剂， 生成 [Cr(1-acetyl trimethylammonium chloride-4-benzoyl thiosemicarbazide(-1H))Cl2(H2O)]*2H2O
  参考文献：
  名称：

  Synthesis, thermal and spectral studies of first-row transition metal complexes with Girard-T reagent-based ligand

  摘要：

  The complexing behaviour of 1-acetyltrimethyl ammonium chloride-4-benzoyl thiosemicarbazide (H(2)GTBzIT) towards the following first-row transition metal ions namely, Cr(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) have been examined by elemental analysis, magnetic measurements, electronic, IR and H-1 NMR. The proton-ligand ionization constants were determined potentiometrically using Irving-Rossotti technique. The stability constants of complexes were also calculated and were found in agreement with the sequence of stability constants of Irving and Williams. Thermal properties and decomposition kinetics of all complexes are investigated. The interpretation, mathematical analysis and evaluation of kinetic parameters (E, A, Delta H, Delta S and Delta G) of all thermal decomposition stages have been evaluated using Coats-Redfern and Horowitz-Metzger equations. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.01.054
• 作为产物：
  描述：

  吉拉尔特试剂 T 、 苯甲酰基异硫氰酸酯 以 乙醇 为溶剂， 反应 4.0h， 以80.6%的产率得到1-acetyl trimethylammonium chloride-4-benzoyl thiosemicarbazide
  参考文献：
  名称：

  Synthesis, thermal and spectral studies of first-row transition metal complexes with Girard-T reagent-based ligand

  摘要：

  The complexing behaviour of 1-acetyltrimethyl ammonium chloride-4-benzoyl thiosemicarbazide (H(2)GTBzIT) towards the following first-row transition metal ions namely, Cr(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) have been examined by elemental analysis, magnetic measurements, electronic, IR and H-1 NMR. The proton-ligand ionization constants were determined potentiometrically using Irving-Rossotti technique. The stability constants of complexes were also calculated and were found in agreement with the sequence of stability constants of Irving and Williams. Thermal properties and decomposition kinetics of all complexes are investigated. The interpretation, mathematical analysis and evaluation of kinetic parameters (E, A, Delta H, Delta S and Delta G) of all thermal decomposition stages have been evaluated using Coats-Redfern and Horowitz-Metzger equations. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.01.054