2-benzylthio-N,N-bis[(6-bromo-2-oxo-2H-1-benzopyran-3-yl)methyl]ethylamine | 1481639-86-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 2-benzylthio-N,N-bis[(6-bromo-2-oxo-2H-1-benzopyran-3-yl)methyl]ethylamine
• 英文别名: 3-[[2-Benzylsulfanylethyl-[(6-bromo-2-oxochromen-3-yl)methyl]amino]methyl]-6-bromochromen-2-one；3-[[2-benzylsulfanylethyl-[(6-bromo-2-oxochromen-3-yl)methyl]amino]methyl]-6-bromochromen-2-one
• CAS: 1481639-86-4
• 化学式: C₂₉H₂₃Br₂NO₄S
• 分子量: 641.38
• InChiKey: YXQGPNBKYYKGSY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  81.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  tert-butyl 3-(5-bromo-2-hydroxyphenyl)-3-hydroxy-2-methylenenpropanoate 在 盐酸 、 1,8-双二甲氨基萘 作用下， 以 四氢呋喃 、 水 、 溶剂黄146 为溶剂， 反应 170.0h， 生成 2-benzylthio-N-[(6-bromo-2-oxo-2H-1-benzopyran-3-yl)methyl]ethylamine 、 2-benzylthio-N,N-bis[(6-bromo-2-oxo-2H-1-benzopyran-3-yl)methyl]ethylamine
  参考文献：
  名称：

  Evaluation of Baylis–Hillman Routes to 3-(Aminomethyl)coumarin Derivatives

  摘要：

  The relative merits of two different Baylis-Hillman approaches toward the preparation of coumarin derivatives, containing peptide-like side chains, have been explored. In one approach, use of methyl acrylate as the activated alkene requires a protecting group strategy, an approach that is not necessary when using tert-butyl acrylate. [Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) for the following free supplemental resource(s): Full experimental and spectral details.]

  DOI：

  10.1080/00397911.2013.803575

文献信息

• Evaluation of Baylis–Hillman Routes to 3-(Aminomethyl)coumarin Derivatives
  作者：Idris Olasupo、Nathan R. Rose、Rosalyn Klein、Luqman A. Adams、Oluwole B. Familoni、Perry T. Kaye

  DOI：10.1080/00397911.2013.803575

  日期：2014.1.17

  The relative merits of two different Baylis-Hillman approaches toward the preparation of coumarin derivatives, containing peptide-like side chains, have been explored. In one approach, use of methyl acrylate as the activated alkene requires a protecting group strategy, an approach that is not necessary when using tert-butyl acrylate. [Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications (R) for the following free supplemental resource(s): Full experimental and spectral details.]