2-[4-[(7-Oxocyclohepta-1,3,5-trien-1-yl)amino]butylamino]cyclohepta-2,4,6-trien-1-one | 86007-90-1

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物 - 环庚三烯酮
• 英文名称: 2-[4-[(7-Oxocyclohepta-1,3,5-trien-1-yl)amino]butylamino]cyclohepta-2,4,6-trien-1-one
• CAS: 86007-90-1
• 化学式: C₁₈H₂₀N₂O₂
• 分子量: 296.369
• InChiKey: ZIJSKIGHHIVMMT-UHFFFAOYSA-N

物化性质

• 沸点：
  567.2±50.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  58.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-[4-[(7-Oxocyclohepta-1,3,5-trien-1-yl)amino]butylamino]cyclohepta-2,4,6-trien-1-one 在 六甲基磷酰三胺 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 38.5h， 生成 6,7,8,9,10,17,18,19,20,21-decahydrodicyclohepta<1,4,9,12>tetraazecyclohexadecine
  参考文献：
  名称：

  Tropocoronands, a new class of metal-complexing macrocycles derived from aminotroponeiminates

  摘要：

  DOI：

  10.1021/ja00345a070
• 作为产物：
  描述：

  环庚三烯酚酮 、 alkaline earth salt of/the/ methylsulfuric acid 在 三乙胺 作用下， 以 乙醇 为溶剂， 生成 2-[4-[(7-Oxocyclohepta-1,3,5-trien-1-yl)amino]butylamino]cyclohepta-2,4,6-trien-1-one
  参考文献：
  名称：

  SYNTHESIS AND X-RAY CRYSTALLOGRAPHY OF CHIRAL TROPOCORONANDS

  摘要：

  The synthesis of several chiral tropocoronands (6 and 7) has been accomplished. These compounds have been shown to complex with various metals. Tropocoronands that have been synthesized include H-2(TC-3,cyhex) through H2(TC-G,cyhex) (6) and H-2(TC-3,diphen) through H-2(TC-6,diphen) (7). The route is short and the tropocoronands are easily purified by chromatography or recrystallization. Two other groups have been incorporated into tropocoronands, H-2(TC-3,binap) (9) and H-2(TC-6,pent) (10).

  DOI：

  10.1081/scc-100000574

文献信息

• Chiral tropocoronands: Synthesis and metal complex formation
  作者：Philip J. Chenier、Andrew S. Judd、Tami L. Raguse、Thomas R. Hoye

  DOI：10.1016/s0040-4039(97)01783-8

  日期：1997.10

  The synthesis of several chiral tropocoronands based on 1,2-cyclohexanediamine (7) and 1,2-diphenylethylenediamine (8) has been accomplished. X-ray crystallography has confirmed the structure of two metallated derivatives, Cu(II)(TC-4,cyhex) (9) and Ni(II)(TC-4,cyhex) (10), that are indicative of the types of chiral complexes that can be formed from these systems. (C) 1997 Elsevier Science Ltd.