| 1398573-41-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• CAS: 1398573-41-5
• 化学式: C₂₈H₄₆BrNO₄
• 分子量: 540.582
• InChiKey: HPMFXNNKUDGIJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.29
• 重原子数：
  34.0
• 可旋转键数：
  18.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  70.78
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  在 palladium 10% on activated carbon 、 氢气 、 potassium hydroxide 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 生成
  参考文献：
  名称：

  Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 8. Synthesis, Crystal Packing, and Thermochemistry of Piperazinediones Derived from 2-Amino-4,7-dialkoxyindan-2-carboxylic Acids

  摘要：

  1,4-Piperazine-2,5-diones possessing C-2h molecular symmetry and bearing four methoxy, ethoxy, butoxy, hexyloxy, octyloxy, nonyloxy, dodecyloxy, or octadecyloxy groups were synthesized from 2-amino-4,7-dialkoxyindan-2-carboxylic acids. Where possible, the piperazinediones were crystallized from appropriate solvents and the supramolecular organizations were determined by X-ray crystallography. In each case so studied, crystal assembly via three mutually orthogonal interactions, namely, R-2(2)(8) hydrogen bonding, arene perpendicular edge-to-center interactions, and alkyl chain interdigitation, was observed. The thermochemical properties of these compounds were studied by modulated differential scanning calorimetry. In most cases, one or more reversible thermal events were observed between room temperature and melting to an isotropic liquid. In the cooling cycle, freezing point temperatures were observed to decrease with increasing hydrocarbon chain length. This may be due to greater entropic penalties for hydrogen-bond association of molecules with longer hydrocarbon chains.

  DOI：

  10.1021/cg301003p
• 作为产物：
  描述：

  在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 四丁基碘化铵 、 potassium carbonate 作用下， 以 四氯化碳 、 乙醇 、 水 、 氯苯 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Organic Crystal Engineering with 1,4-Piperazine-2,5-diones. 8. Synthesis, Crystal Packing, and Thermochemistry of Piperazinediones Derived from 2-Amino-4,7-dialkoxyindan-2-carboxylic Acids

  摘要：

  1,4-Piperazine-2,5-diones possessing C-2h molecular symmetry and bearing four methoxy, ethoxy, butoxy, hexyloxy, octyloxy, nonyloxy, dodecyloxy, or octadecyloxy groups were synthesized from 2-amino-4,7-dialkoxyindan-2-carboxylic acids. Where possible, the piperazinediones were crystallized from appropriate solvents and the supramolecular organizations were determined by X-ray crystallography. In each case so studied, crystal assembly via three mutually orthogonal interactions, namely, R-2(2)(8) hydrogen bonding, arene perpendicular edge-to-center interactions, and alkyl chain interdigitation, was observed. The thermochemical properties of these compounds were studied by modulated differential scanning calorimetry. In most cases, one or more reversible thermal events were observed between room temperature and melting to an isotropic liquid. In the cooling cycle, freezing point temperatures were observed to decrease with increasing hydrocarbon chain length. This may be due to greater entropic penalties for hydrogen-bond association of molecules with longer hydrocarbon chains.

  DOI：

  10.1021/cg301003p