9-aminoacridinium 4-chlorobenzoate | 1302149-89-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 9-aminoacridinium 4-chlorobenzoate
• CAS: 1302149-89-8
• 化学式: C₇H₅ClO₂*C₁₃H₁₀N₂
• 分子量: 350.804
• InChiKey: MQWVQPWXDJQMDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.01
• 重原子数：
  25.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  76.21
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  盐酸氨吖啶 、 对氯苯甲酸 以 乙醇 、 水 为溶剂， 反应 0.02h， 生成 9-aminoacridinium 4-chlorobenzoate
  参考文献：
  名称：

  The influence of benzoate anion substituents on the crystal packing and hydrogen-bonding network of 9-aminoacridinium salts

  摘要：

  As a continuation of our recent work, we discuss the crystal structures of a series of salts with the 9-aminoacridinium cation and 3-chlorobenzoate, 4-chlorobenzoate and 3-hydroxybenzoate anions. The crystal structure of [2(C(13)H(11)N(2)(+))center dot C(7)H(5)O(3)(-)center dot Cl(-)center dot 2(H(2)O)] is the first of all the known 9-aminoacridinium salts where mixed salts were obtained. Analysis of the hydrogen bonds in the crystal lattices of the title compounds shows that the ions are linked via N(amino)-H center dot center dot center dot O(carboxy) hydrogen bonds forming R(2)(2)(8) or R(2)(4)(16) hydrogen bond ring motifs. In the packing, there are also two kinds of hydrogen bond chain motif. The first, C(4)(2)(16), in which 9-AA cations, a Cl(-) anion and a water molecule are interlinked, and the second, C(7), in which aromatic carboxylic acid anions are connected directly. We also observed the influence of the different anions on the packing of the acridine skeletons in the crystal lattice. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.02.083