| 1605347-69-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• CAS: 1605347-69-0
• 化学式: C₂HF₃O₂*C₂₀H₂₀ClNO₄
• 分子量: 487.86
• InChiKey: KEKANIVIMZTCBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.15
• 重原子数：
  33.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  87.11
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  盐酸罂粟碱 、 三氟乙酸 在 2-chloro-1,3-bis(methoxycarbonyl)guanidine 作用下， 以 氯仿 为溶剂， 反应 12.0h， 以100%的产率得到
  参考文献：
  名称：

  Palau’chlor: A Practical and Reactive Chlorinating Reagent

  摘要：

  Unlike its other halogen atom siblings, the utility of chlorinated arenes and (hetero)arenes are twofold: they are useful in tuning electronic structure as well as acting as points for diversification via cross-coupling. Herein we report the invention of a new guanidine-based chlorinating reagent, CBMG or "Palau'chlor", inspired by a key chlorospirocyclization en route to pyrrole imidazole alkaloids. This direct, mild, operationally simple, and safe chlorinating method is compatible with a range of nitrogen-containing heterocycles as well as select classes of arenes, conjugated pi-systems, sulfonamides, and silyl enol ethers. Comparisons with other known chlorinating reagents revealed CBMG to be the premier reagent.

  DOI：

  10.1021/ja5031744