cyclohexane-1,2-dione bis(semicarbazone) | 145696-22-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: cyclohexane-1,2-dione bis(semicarbazone)
• CAS: 145696-22-6
• 化学式: C₈H₁₄N₆O₂
• 分子量: 226.238
• InChiKey: MQKBHCZZWVUGCO-JTAXDKCCSA-N

物化性质

• 密度：
  1.61±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.39
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  134.96
• 氢给体数：
  4.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  S-(4-叔-丁基苯甲基)[2-(1-甲基丁基)吡啶-3-基]硫代氨基甲酸酯 、 1,2-环己二酮 以 甲醇 、 水 为溶剂， 反应 2.0h， 以50%的产率得到cyclohexane-1,2-dione bis(semicarbazone)
  参考文献：
  名称：

  Versatile behaviour of the cyclohexane-1,2-dione bis(semicarbazone) ligand in mono- and di-nuclear metal complexes

  摘要：

  The chelating properties of cyclohexane-1,2-dione bis(semicarbazone) (H-2chds) were considered by means of IR spectroscopy and the crystal structures of [Co2(H-2chds)2(OH2)3(NO3)][NO3]3 1, [Ni(H-2chds)2][NO3]2.2H2O 2 and H-2chds.H2O. The structure of 1 is triclinic, space group P1BAR, with a = 13.616(2), b = 12.694(2), c = 11.537(2) angstrom, alpha = 68.13(1), beta = 63.37(1), gamma = 70.01(1)-degrees, Z = 2 and R = 0.0778. The crystals of 2 are also triclinic, space group P1BAR, a = 13.504(4), b = 13.221(5), c = 8.333(5) angstrom; alpha = 98.00(3), beta = 77.71(4), gamma = 106.43(3)-degrees, Z = 2 and R = 0.0688. The H-2chds.H2O molecule crystallizes in the space group P2(1)/c with a = 7.350(1), b = 15.469(3), c = 10.270(3) angstrom; beta = 93.98(2)-degrees, Z = 4 and R = 0.0372. The behaviour of the ligand is different in each structure: in 1 nearly planar tetradentate and accommodated in the equatorial positions of pentagonal bipyramids; in 2 distorted-octahedral co-ordination is provided by two tridentate ligand molecules having one urea group free. The free molecule is nearly planar with a different conformation: its arms are folded in such a way that an intramolecular N-H ... O hydrogen bond is allowed. The structure of 1 is quite original: dimers are formed by means of two carbonylic bridges; the apices of the two polyhedra are occupied by two water molecules and a nitrate ion and one water molecule respectively.

  DOI：

  10.1039/dt9920003089