antipyrine perchlorate | 20776-03-8

• 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 perchlorate
• 英文别名: 1,5-dimethyl-2-phenylpyrazol-2-ium-3-ol;perchlorate
• CAS: 20776-03-8；49727-60-8
• 化学式: C₁₁H₁₂N₂O*ClHO₄
• 分子量: 288.688
• InChiKey: PIKBDZMATGLGQA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.64
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  95
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  安替比林 在 高氯酸 作用下， 以 乙醇 为溶剂， 以100%的产率得到antipyrine perchlorate
  参考文献：
  名称：

  Reactions of heterocyclic cations with N-containing nucleophiles. 16. Study of the interaction of 2,6-diphenylpyrylium perchlorate with diazoles

  摘要：

  DOI：

  10.1007/bf00663851

文献信息

• Synthesis, X-ray crystal structure, and properties of antipyrinium perchlorates, hexakis(antipyrine)thulium- and hexakis(antipyrine)ytterbium perchlorates. Quantum-chemical studies of ligands protonation
  作者：N. S. Rukk、D. V. Albov、R. S. Shamsiev、S. N. Mudretsova、R. A. Osipov、V. V. Zamalyutin、A. Yu. Skryabina、V. V. Kravchenko

  DOI：10.1134/s0036023614050143

  日期：2014.5

  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.
• ZHDANOV YU. A.; ZVEZDINA EH. A.; STATSENKO S. M.; MAKSIMOVA A. N., XIMIYA GETEROTSIKL. SOED.,(1987) N 2, 182-187
  作者：ZHDANOV YU. A.、 ZVEZDINA EH. A.、 STATSENKO S. M.、 MAKSIMOVA A. N.

  DOI：——

  日期：——
• Reactions of heterocyclic cations with N-containing nucleophiles. 16. Study of the interaction of 2,6-diphenylpyrylium perchlorate with diazoles
  作者：Yu. A. Zhdanov、�. A. Zvezdina、S. M. Statsenko、A. N. Maksimova

  DOI：10.1007/bf00663851

  日期：1987.2