Pyrimidine-2,4,6-triamine;hydrochloride | 1338359-63-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: Pyrimidine-2,4,6-triamine;hydrochloride
• CAS: 1338359-63-9
• 化学式: C₄H₇N₅*ClH
• 分子量: 161.594
• InChiKey: HQTDRUCFPYMTHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.36
• 重原子数：
  10
• 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：
  105
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Pyrimidine-2,4,6-triamine;hydrochloride 在 dipotassium dodecafluoro-closo-dodecaborate 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Pairing heterocyclic cations with closo-dodecafluorododecaborate (2−)

  摘要：

  Eight binary salts that pair triazolium(1+), imidazolium(1+). pyrimidinium(1+), or purinium(1+) cations with the icosahedral closo-dodecafluorododecaborate(2-) anion (B12F122-) were synthesized using open-air benchtop metathesis reactions in water or acetonitrile. The scale of the reactions varied from just milligrams to nearly one gram of the K2B12F12 starting material. Other reaction conditions, the scope of the reaction, and the solubilities for the new salts are discussed. Five [heterocyclium](2)[B12F12] salts, which were obtained in yields ranging from 84% to 99%, displayed significantly higher densities than the corresponding previously reported analogous [heterocyclium](2)[B12H12] and [heterocyclium][CB11H12] salts. A ninth high-density salt consisted of B12F122- paired with a complex Ag-4(triazole)(8)(4+) cation. The structures of eight of the nine new compounds were determined by single-crystal X-ray diffraction analysis. The density of five [heterocyclium](2)[B12F12] salts was found to increase approximately linearly as the distance between the five-membered-ring heterocyclium(1+) cation centroids decreased. This work demonstrates additional flexibility for the rational design of ionic structures with predictable properties, which will ultimately permit the tailoring of ingredient-response behavior. Published by Elsevier B.V.

  DOI：

  10.1016/j.jfluchem.2011.07.009
• 作为产物：
  描述：

  2,4,6-三氨基嘧啶 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 生成 Pyrimidine-2,4,6-triamine;hydrochloride
  参考文献：
  名称：

  Pairing heterocyclic cations with closo-dodecafluorododecaborate (2−)

  摘要：

  Eight binary salts that pair triazolium(1+), imidazolium(1+). pyrimidinium(1+), or purinium(1+) cations with the icosahedral closo-dodecafluorododecaborate(2-) anion (B12F122-) were synthesized using open-air benchtop metathesis reactions in water or acetonitrile. The scale of the reactions varied from just milligrams to nearly one gram of the K2B12F12 starting material. Other reaction conditions, the scope of the reaction, and the solubilities for the new salts are discussed. Five [heterocyclium](2)[B12F12] salts, which were obtained in yields ranging from 84% to 99%, displayed significantly higher densities than the corresponding previously reported analogous [heterocyclium](2)[B12H12] and [heterocyclium][CB11H12] salts. A ninth high-density salt consisted of B12F122- paired with a complex Ag-4(triazole)(8)(4+) cation. The structures of eight of the nine new compounds were determined by single-crystal X-ray diffraction analysis. The density of five [heterocyclium](2)[B12F12] salts was found to increase approximately linearly as the distance between the five-membered-ring heterocyclium(1+) cation centroids decreased. This work demonstrates additional flexibility for the rational design of ionic structures with predictable properties, which will ultimately permit the tailoring of ingredient-response behavior. Published by Elsevier B.V.

  DOI：

  10.1016/j.jfluchem.2011.07.009