tetraaquabis[5-(4-pyridyl N-oxide)tetrazolato-κN2]cadmium | 716323-55-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: tetraaquabis[5-(4-pyridyl N-oxide)tetrazolato-κN2]cadmium
• 英文别名: cadmium(2+);1-oxido-4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-1-ium;tetrahydrate
• CAS: 716323-55-6
• 化学式: C₁₂H₁₆CdN₁₀O₆
• 分子量: 508.732
• InChiKey: KQLALKZADIKXJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -5.04
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  134
• 氢给体数：
  4
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  cadmium(II) chloride 、 4-氰基吡啶 N-氧化物 、 sodium azide 以 水 为溶剂， 以81%的产率得到tetraaquabis[5-(4-pyridyl N-oxide)tetrazolato-κN2]cadmium
  参考文献：
  名称：

  Tetraaquabis[5-(4-pyridylN-oxide)tetrazolato-κN²]cadmium: the intermediate in the synthesis of a tetrazole from a nitrile and an azide

  摘要：

  The intermediate [Cd(4-PTZ)(2)(H2O)(4)] [4-PTZ is 5-(4-pyridyl N-oxide) tetrazolate, C6H4N5O], (I), in the synthesis of 4-HPTZ, (II), from the cycloaddition reaction of 4-cyanopyridine N-oxide with NaN3 in water using CdCl2 as catalyst, was structurally characterized. The unique Cd atom lies on a twofold axis and the coordination geometry of the Cd atom is that of a slightly distorted octahedron, involving four water molecules and two tetrazolate ligands. The catalytic role of the Cd2+ ion in the tetrazole generation reaction stems from the formation of (I). In acidic solution, (I) can be disassociated and the free ligand, (II), can be released.

  DOI：

  10.1107/s0108270104005864