5-amino-3-methyl-1-phenyl-1H-1,2,4-trizole dihydrogenmonophosphate | 1584652-78-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-amino-3-methyl-1-phenyl-1H-1,2,4-trizole dihydrogenmonophosphate
• CAS: 1584652-78-7
• 化学式: C₉H₁₀N₄*H₃O₄P
• 分子量: 272.2
• InChiKey: GQLNPOGUURHQMU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.23
• 重原子数：
  18.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  134.49
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  5-amino-3-methyl-1-phenyl[1,2,4]triazole 在 磷酸 作用下， 以 水 为溶剂， 生成 5-amino-3-methyl-1-phenyl-1H-1,2,4-trizole dihydrogenmonophosphate
  参考文献：
  名称：

  Synthesis, crystal structure and characterization of [C9H11N4] H2PO4

  摘要：

  Chemical preparation crystal structure and spectroscopic investigations are given for a new organic-cation dihydrogenomonophosphate (C9H11N4) H2PO4 in the solid state. This compound crystallizes in the monoclinic space group P 2(1) with the following unit cell parameters: a = 9.640 (5) angstrom. b = 4.582 (5) angstrom. c= 14.094 (5)angstrom, beta=106.979 (5)degrees Z= 2, V=595.4 (7)angstrom(3). Crystal structure was solved with a final R= 0.054 for 2077 independent reflections. The atomic arrangement can be described as inorganic layers of H2PO4- anions between which are located the organic groups. Solid-state C-13 and P-31 MAS-NMR spectroscopies are in agreement with the X-ray structure. Ab initio calculations allow the attribution of the phosphorous and carbon signals to the independent crystallographic sites and to the various atoms of the organic groups. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.01.049