diaquabis[5-(pyrazine-2-yl-κN(1))-tetrazolato-κN(1)]zinc(II) | 944729-24-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: diaquabis[5-(pyrazine-2-yl-κN(1))-tetrazolato-κN(1)]zinc(II)
• 英文别名: zinc;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyrazine;2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)pyrazine;dihydrate
• CAS: 944729-24-2
• 化学式: C₁₀H₁₀N₁₂O₂Zn
• 分子量: 395.659
• InChiKey: KSHFKYQWDCWSIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.08
• 重原子数：
  25
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  133
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  水 、 2-氰基吡嗪 、 zinc diacetate 、 sodium azide 以 乙醇 、 水 为溶剂， 以47%的产率得到diaquabis[5-(pyrazine-2-yl-κN(1))-tetrazolato-κN(1)]zinc(II)
  参考文献：
  名称：

  Diaquabis[5-(pyrazin-2-yl-κN¹)-1H-tetrazolato-κN¹]manganese(II) and diaquabis[5-(pyrazin-2-yl-κN¹)-1H-tetrazolato-κN¹]zinc(II)

  摘要：

  The two new title complexes, [Mn(C5H3N6)2(H2O)2] and [Zn(C5H3N6)2(H2O)2], are isomorphous. In both compounds, the metal atom is located on an inversion center and is coordinated by four N atoms from two 5-(pyrazin-2-yl)-1H-tetrazolate anions in the basal plane and by two O atoms of water ligands in the apical positions to form a distorted octahedral geometry. Intermolecular hydrogen-bond interactions between the uncoordinated N atoms of the tetrazolate anions and the H atoms of the water molecules lead to the formation of a three-dimensional network.

  DOI：

  10.1107/s010827010604457x