Picric acid; compound with 2,3,4,6,7,8,9,10-octahydro-pyrimido[1,2-a]azepine | 24470-97-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: Picric acid; compound with 2,3,4,6,7,8,9,10-octahydro-pyrimido[1,2-a]azepine
• CAS: 24470-97-1
• 化学式: C₆H₃N₃O₇*C₉H₁₆N₂
• 分子量: 381.345
• InChiKey: GEWSRFIEEZZRCH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.78
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  165.25
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  苦味酸 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 以 二甲基亚砜 、 乙腈 为溶剂， 生成 Picric acid; compound with 2,3,4,6,7,8,9,10-octahydro-pyrimido[1,2-a]azepine
  参考文献：
  名称：

  Protolytic equilibria of picric acid in a mixture of protophobic and protophilic polar solvents non-donors of H-bonds

  摘要：

  A new differentiating medium for the study of prototropic equilibria is proposed: acetonitrile with a small addition of DMSO. From the dependence of the picric acid pK(a) on the content of DMSO in this medium the optimum composition of the mixture was found ensuring the stability of the pK(a) values with minimal addition of DSMO: 4 wt %. It was experimentally confirmed that the addition of water in an amount up to 0.1 wt % has virtually no effect on the measured pKa value in a mixture with the optimum composition.

  DOI：

  10.1134/s1070363211060132