| 1293397-58-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1293397-58-6
• 化学式: C₄H₇N₅*C₆H₅NO₃
• 分子量: 264.244
• InChiKey: WDVYETOGYIXJMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.17
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  161.13
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  3-羟基-2-吡啶甲酸 、 三聚氰胺 以 甲醇 、 水 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Charge-assisted hydrogen-bonded supramolecular networks in acetoguanaminium hydrogen phthalate, acetoguanaminium hydrogen maleate and acetoguanaminium 3-hydroxypicolinate monohydrate

  摘要：

  In 2,4-diamino-6-methyl-1,3,5-triazin-1-ium (acetoguanaminium) hydrogen phthalate, C4H8N5+center dot C8H5O4-, (I), acetoguanaminium hydrogen maleate, C4H8N5+center dot C4H3O4-, (II), and acetoguanaminium 3-hydroxypicolinate monohydrate, C4H8N5+center dot C6H4NO3-center dot H2O, (III), the acetoguanaminium cations interact with the carboxylate groups of the corresponding anions via a pair of nearly parallel N-H center dot center dot center dot O hydrogen bonds, forming R-2(2)(8) ring motifs. In (II) and (III), N-H center dot center dot center dot N base-pairing is observed, while there is none in (I). In (II), a series of fused R-3(2)(8), R-2(2)(8) and R-3(2)(8) hydrogen-bonded rings plus fused R-2(2)(8), R-6(2)(12) and R-2(2)(8) ring motifs occur alternately, aggregating into a supramolecular ladder-like arrangement. In (III), R-2(2)(8) motifs occur on either side of a further ring formed by pairs of N-H center dot center dot center dot O hydrogen bonds, forming an array of three fused hydrogen-bonded rings. In (I) and (II), the anions form a typical intramolecular O-H center dot center dot center dot O hydrogen bond with graph set S(7), whereas in (III) an intramolecular hydrogen bond with graph set S(6) is formed.

  DOI：

  10.1107/s0108270110014150