1,1'-<2-methoxy-5-(2,4,6-trinitroanilino)-1,3-phenylene>bis-2(1H)-pyrimidinone> | 140362-07-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,1'-<2-methoxy-5-(2,4,6-trinitroanilino)-1,3-phenylene>bis-2(1H)-pyrimidinone>
• 英文别名: 1,1'-[2-methoxy-5-(2,4,6-trinitroanilino)-1,3-phenylene]bis[tetrahydro-3-[2-methoxy-3-(bromomethyl)-5-methylphenyl]-2(1H)-pyrimidinone]；1-[3-(bromomethyl)-2-methoxy-5-methylphenyl]-3-[3-[3-[3-(bromomethyl)-2-methoxy-5-methylphenyl]-2-oxo-1,3-diazinan-1-yl]-2-methoxy-5-(2,4,6-trinitroanilino)phenyl]-1,3-diazinan-2-one
• CAS: 140362-07-8
• 化学式: C₃₉H₄₀Br₂N₈O₁₁
• 分子量: 956.602
• InChiKey: BUZSEHLXYYSAPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.26
• 重原子数：
  60.0
• 可旋转键数：
  14.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  216.24
• 氢给体数：
  1.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  1,1'-<2-methoxy-5-(2,4,6-trinitroanilino)-1,3-phenylene>bis-2(1H)-pyrimidinone> 在 sodium sulfide 作用下， 以 乙醇 、 苯 为溶剂， 反应 12.0h， 以41%的产率得到sodium;29,30,32-trimethoxy-19,27-dimethyl-9-(2,4,6-trinitroanilino)-23-thia-2,6,12,16-tetrazahexacyclo[23.3.1.12,6.17,11.112,16.117,21]tritriaconta-1(28),7,9,11(32),17,19,21(30),25(29),26-nonaene-31,33-dione;bromide
  参考文献：
  名称：

  Chromogenic bis(urea) spherands: synthesis and complexation of lithium and sodium ions

  摘要：

  Syntheses of two novel 18-membered bis(urea) spherands bearing 2,4,6-trinitroanilino and 4-(diethyl-amino)phenylazo chromophores are described. The UV-vis spectral changes in the presence and absence of Na+ and Li+ ions are reported at pH optima. Chromogenic spherand 2 exhibits selectivity for Na+ over Li+ in chloroform-water extractions. In contrast, Li+ ions are bound better than Na+ by both spherands in homogeneous aqueous media. The pK(a) values are determined for spherand 2 with Na+ and Li+ in 10% aqueous diethylene glycol monoethyl ether (DEGMEE). The extraction constants (K(ex)) for K+, Na+, and Li+ are determined for 2 in chloroform saturated with water, and the extraction selectivity order is Na+ > Li+ > K+.

  DOI：

  10.1021/jo00036a009
• 作为产物：
  描述：

  1,1'-(2-methoxy-5-amino-1,3-phenylene)bis-2(1H)-pyrimidinone> 在 氢溴酸 、 碳酸氢钠 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 72.75h， 生成 1,1'-<2-methoxy-5-(2,4,6-trinitroanilino)-1,3-phenylene>bis-2(1H)-pyrimidinone>
  参考文献：
  名称：

  Chromogenic bis(urea) spherands: synthesis and complexation of lithium and sodium ions

  摘要：

  Syntheses of two novel 18-membered bis(urea) spherands bearing 2,4,6-trinitroanilino and 4-(diethyl-amino)phenylazo chromophores are described. The UV-vis spectral changes in the presence and absence of Na+ and Li+ ions are reported at pH optima. Chromogenic spherand 2 exhibits selectivity for Na+ over Li+ in chloroform-water extractions. In contrast, Li+ ions are bound better than Na+ by both spherands in homogeneous aqueous media. The pK(a) values are determined for spherand 2 with Na+ and Li+ in 10% aqueous diethylene glycol monoethyl ether (DEGMEE). The extraction constants (K(ex)) for K+, Na+, and Li+ are determined for 2 in chloroform saturated with water, and the extraction selectivity order is Na+ > Li+ > K+.

  DOI：

  10.1021/jo00036a009