2-Methyl-6-(2,2,4,4-tetramethyl-3-oxopentoxy)carbonyl-1,3-benzoxazol-4-olate | 401514-63-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 呋喃
• 英文名称: 2-Methyl-6-(2,2,4,4-tetramethyl-3-oxopentoxy)carbonyl-1,3-benzoxazol-4-olate
• CAS: 401514-63-4
• 化学式: C₁₈H₂₂NO₅
• 分子量: 332.376
• InChiKey: LALMHFYGFSENFK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  92.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,2,4,4-tetramethyl-3-oxopentyl 4-hydroxy-2-methylbenzoxazole-6-carboxylate 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 2-Methyl-6-(2,2,4,4-tetramethyl-3-oxopentoxy)carbonyl-1,3-benzoxazol-4-olate
  参考文献：
  名称：

  Chemiexcitation efficiency for the charge-transfer-induced chemiluminescent decomposition of 3-hydroxyphenyl-substituted dioxetanes in an aqueous system

  摘要：

  The decomposition of 3-oxyphenyl-3-methoxy-4-(2'-spiroadamantane)-1,2-dioxetane (A) and 5-tertbutyl-4,4-dimethy1-1-(3-oxyphenyl)bicyclo[3.2.01heptane (B) in NaOH/H2O gives light in poor yield, which is several orders of magnitude lower than that in aprotic solvents. To understand the poor chemiluminescence efficiency in NaOH/H2O, we investigated the behaviors of the authentic emitters, methyl 3oxidobenzoate (C) and 2,2,4,4-tetramethy1-3-oxopentyl 3-oxidobenzoate (D). We found that D was weakly fluorescent though hydrolyzed in NaOH/H2O, and estimated that the singlet-chemiexcitation efficiency Os was 6.1 x 10(-3) for the decomposition of B in NaOH/H2O. On the other hand, Os for A could not be estimated, since C was hydrolyzed too rapidly to observe its fluorescence. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.01.089