guanidinium dihydrogen cyanurate | 70285-19-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: guanidinium dihydrogen cyanurate
• 英文别名: Guanidine;1,3,5-triazinane-2,4,6-trione
• CAS: 70285-19-7
• 化学式: CH₅N₃*C₃H₃N₃O₃
• 分子量: 188.146
• InChiKey: QSPMSZLJTFHXLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.41
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  163
• 氢给体数：
  6
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  碳酸胍 、 氰尿酸 在 硼酸 作用下， 以 水 为溶剂， 反应 3.0h， 生成 guanidinium dihydrogen cyanurate
  参考文献：
  名称：

  Two metal-free cyanurate crystals with a large optical birefringence resulting from the combination of π-conjugated units

  摘要：

  通过将 (HxC3N3O3)x-3 （x = 0-3）基团与 (CN3H6)+ 阳离子结合，得到了两种无金属氰尿酸双折射晶体 GU(H2C3N3O3) 和 GU3(H2C3N3O3)3(H3C3N3O3) 。

  DOI：

  10.1039/d1dt03500b

文献信息

• Guanidinium cyanurates versus guanidinium cyamelurates: Synthesis, spectroscopic investigation and structural characterization
  作者：Nadia E.A. El-Gamel、Jörg Wagler、Edwin Kroke

  DOI：10.1016/j.molstruc.2007.11.049

  日期：2008.10

  Reactions of cyameluric acid and cyanuric acid with guanidine in water yield colorless crystals of two novel salts: triguanidinium cyamelurate hydrate [C(NH2)(3)](3)center dot[C6N7O3]center dot 3H(2)O (1) and guanidinium dihydrogencyanurate hydrate [C(NH2)(3)](2)center dot[C(3)N(3)o(3)H(2)](2)center dot H2O (2), respectively. The single crystal X-ray structures show that in the case of 2 there are two protons left at the triazine ring and two crystallographically independent cations and anions are present. In the case of triguanidinium cyamelurate 1, the heptazine ring is completely deprotortated with three crystallographically independent cations. Extensive networks of hydrogen bonds, involving all the molecular species, rule the crystal packing of both salts. Raman and FTIR spectra show the typical features expected for the heterocyclic anions and the guanidinium cation. Simultaneous thermal analysis (TG/DTA) indicates several decomposition steps resulting in 100% mass loss at similar to 750 degrees C for 1 and similar to 600 degrees C for 2. (C) 2007 Elsevier B.V. All rights reserved.