2-benzylthio-N-[(6-bromo-2-oxo-2H-1-benzopyran-3-yl)methyl]ethylamine | 1481639-85-3

• 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-[(6-bromo-2-oxo-2H-1-benzopyran-3-yl)methyl]ethylamine
• 英文别名: 3-[(2-(benzylthio)ethylamino)methyl]-6-bromocoumarin；3-[(2-Benzylsulfanylethylamino)methyl]-6-bromochromen-2-one；3-[(2-benzylsulfanylethylamino)methyl]-6-bromochromen-2-one
• CAS: 1481639-85-3
• 化学式: C₁₉H₁₈BrNO₂S
• 分子量: 404.327
• InChiKey: IDFMRRQTBFNCSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  24
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  methyl 3-(2-benzyloxy-5-bromophenyl)-2-[(2-(benzylthio)ethylamino)methyl]-3-hydroxypropanoate 在 盐酸 作用下， 以 水 、 乙酸酐 、 溶剂黄146 为溶剂， 反应 2.0h， 以11%的产率得到2-benzylthio-N-[(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.]