[(antipyrine)H]ClO4*H2O | 1637673-86-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [(antipyrine)H]ClO4*H2O
• CAS: 1637673-86-9
• 化学式: C₁₁H₁₂N₂O*ClHO₄*H₂O
• 分子量: 306.703
• InChiKey: WFVSMQDHHCEHLV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.46
• 重原子数：
  20.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  147.84
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  安替比林 在 高氯酸 作用下， 以 水 为溶剂， 反应 72.0h， 生成 [(antipyrine)H]ClO4*H2O
  参考文献：
  名称：

  Synthesis, X-ray crystal structure, and properties of antipyrinium perchlorates, hexakis(antipyrine)thulium- and hexakis(antipyrine)ytterbium perchlorates. Quantum-chemical studies of ligands protonation

  摘要：

  Protonation of the bioactive ligand-antipyrine (AP, 2,3-dimethyl-1-phenyl-3-pyrazolin-5-one) has been considered, the crystal packing specific features for the protonated antipyrine perchlorate compounds ([APH]ClO4 center dot H2O (1, 2) and [AP(2)H]ClO4 (3, 4)), as well as the crystal structure particularities for [Tm(AP)(6)](ClO4)(3) (5) and [Yb(AP)(6)](ClO4)(3) (6) have been elucidated. The protonation ability-complex formation ability relationship has been revealed for a number of organic ligands. Quantum-chemical calculations (DFT) and comparison with the experimental data allowed aligning some organic ligands in a row according to their ability to be protonated and to be incorporated into the inner coordination sphere of the complex.

  DOI：

  10.1134/s0036023614050143