14-nitro-2-oxa-5,8,11-triazabicyclo[10.4.0]hexadeca-1(12),13,15-triene | 150333-55-4

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 14-nitro-2-oxa-5,8,11-triazabicyclo[10.4.0]hexadeca-1(12),13,15-triene
• CAS: 150333-55-4
• 化学式: C₁₂H₁₈N₄O₃
• 分子量: 266.3
• InChiKey: HRSWSAHZRZSTJB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.58
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  88.46
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  14-nitro-2-oxa-5,8,11-triazabicyclo[10.4.0]hexadeca-1(12),13,15-triene 在 palladium on activated charcoal lithium hydroxide 、 氢气 、 硝酸 、 potassium carbonate 、 对甲苯磺酸 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 氯仿 、 水 、 N,N-二甲基甲酰胺 为溶剂， 90.0 ℃ 、344.73 kPa 条件下， 反应 68.17h， 生成 2-[5,11-Bis(carboxymethyl)-15-nitro-14-(2,4,6-trinitroanilino)-2-oxa-5,8,11-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]acetic acid
  参考文献：
  名称：

  A novel 12-membered triazaoxamacrocycle-N,N',N''-triacetic acid indicator for colorimetric determination of calcium

  摘要：

  The synthesis of a novel chromogenic triazaoxamacrocycle bearing three acetic acid groups and a 2,4,6-trinitroanilino chromophore, for generation of a spectrophotometric response, is described. As determined by potentiometric titration conducted in water, tetraionizable chromoionophore 4 forms a rather weak 1:1 complex with calcium (K(s) = 9.5 X 10(2) M-1) but exhibits very high selectivity for Ca2+ over Mg2+ at neutral pH. Cation responses at pH 7.0, 8.0, 9.0, and 10.0 are determined. The response of 4 to calcium is linear from 2 x 10(-5) to 1 x 10(-4) M Ca2+.

  DOI：

  10.1021/jo00069a034
• 作为产物：
  描述：

  4-Nitro-2-(p-toluenesulfonamido)-1-<2'-(p-toluenesulfonamido)ethoxy>benzene 在 硫酸 、 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 22.0h， 生成 14-nitro-2-oxa-5,8,11-triazabicyclo[10.4.0]hexadeca-1(12),13,15-triene
  参考文献：
  名称：

  A novel 12-membered triazaoxamacrocycle-N,N',N''-triacetic acid indicator for colorimetric determination of calcium

  摘要：

  The synthesis of a novel chromogenic triazaoxamacrocycle bearing three acetic acid groups and a 2,4,6-trinitroanilino chromophore, for generation of a spectrophotometric response, is described. As determined by potentiometric titration conducted in water, tetraionizable chromoionophore 4 forms a rather weak 1:1 complex with calcium (K(s) = 9.5 X 10(2) M-1) but exhibits very high selectivity for Ca2+ over Mg2+ at neutral pH. Cation responses at pH 7.0, 8.0, 9.0, and 10.0 are determined. The response of 4 to calcium is linear from 2 x 10(-5) to 1 x 10(-4) M Ca2+.

  DOI：

  10.1021/jo00069a034