| 1377983-17-9

• 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
• CAS: 1377983-17-9
• 化学式: C₉H₁₃N₅O₂*ClH*HNO₃
• 分子量: 322.708
• InChiKey: MBLZYJGTZLBPSA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.52
• 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：
  0.22
• 拓扑面积：
  190.98
• 氢给体数：
  6.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 copper(II) nitrate trihydrate 、 以 甲醇 为溶剂， 以77%的产率得到[4-[(carbamimidoylhydrazono)methyl-κ2N1,N4]-5-hydroxymethyl-2-methylpyridinium-3-olate-κO](methanol-κO)copper(II) dinitrate
  参考文献：
  名称：

  {4-[(Carbamimidoylhydrazono)methyl-κ²N¹,N⁴]-5-hydroxymethyl-2-methylpyridinium-3-olate-κO}(methanol-κO)copper(II) dinitrate

  摘要：

  The title compound, [Cu(C9H13N5O2)(CH4O)](NO3)(2), consists of square-planar cationic complex units where the Cu-II centre is coordinated by an N, N', O-tridentate pyridoxal aminoguanidine Schiff base adduct and a methanol molecule. The tridentate ligand is a zwitterion exhibiting an almost planar conformation. The dihedral angles between the mean planes of the pyridoxal ring and the six-and five-membered chelate rings are all less than 2.0 degrees. The charge on the complex cation is neutralized by two nitrate counter-ions. Extensive N -H center dot center dot center dot O and C -H center dot center dot center dot O hydrogen bonding connects these ionic species and leads to the formation of layers. The pyridoxal hydroxy groups are the only fragments that deviate significantly from the flat layer structure; these groups are involved in O-H center dot center dot center dot O hydrogen bonding, connecting the layers into a three-dimensional crystal structure.

  DOI：

  10.1107/s0108270109029023