NSC 48961 | 6639-94-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: NSC 48961
• 英文别名: ethyl 2-hydroxy-3-(quinoxalin-2-yl)propanoate；Ethyl 2-hydroxy-3-(2-quinoxalinyl)propanoate；ethyl 2-hydroxy-3-quinoxalin-2-ylpropanoate
• CAS: 6639-94-7
• 化学式: C₁₃H₁₄N₂O₃
• 分子量: 246.266
• InChiKey: XFNWPISIHLSULE-UHFFFAOYSA-N

物化性质

• 沸点：
  392.1±37.0 °C(Predicted)
• 密度：
  1.271±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  72.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-甲基喹喔啉 、 乙醛酸乙酯 在 iron(II) acetate 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以88%的产率得到NSC 48961
  参考文献：
  名称：

  Iron-catalyzed C(sp³)–H functionalization of methyl azaarenes: a green approach to azaarene-substituted α- or β-hydroxy carboxylic derivatives and 2-alkenylazaarenes

  摘要：

  使用铁催化的C(sp³)-H官能团化方法，将甲基氮杂芳烃与羰基化合物反应，合成了目标化合物。

  DOI：

  10.1039/c4ra10939b

文献信息

• Iron-catalyzed C(sp3)–H functionalization of methyl azaarenes with α-oxoesters: a facile approach to lactic acid derivatives
  作者：Kun Jiang、Danwei Pi、Haifeng Zhou、Sensheng Liu、Kun Zou

  DOI：10.1016/j.tet.2014.02.069

  日期：2014.5

  A highly efficient method for the C(sp(3))-H functionalization of methyl azaarenes to alpha-oxoesters in the presence of iron(II) acetate as an inexpensive, nontoxic catalyst with moderate-to-excellent yields has been developed. This transformation represents a facile approach to medicinally important lactic acid derivatives. (C) 2014 Elsevier Ltd. All rights reserved.
• Compounds and Methods of Use Thereof for Treating Tumors
  申请人：Georgetown University

  公开号：US20150344440A1

  公开（公告）日：2015-12-03

  The invention encompasses novel compounds and pharmaceutically acceptable salts thereof and compositions including therapeutically or prophylactically effective amounts of such compounds or pharmaceutically acceptable salts thereof. The invention also encompasses methods for treating or preventing diseases and disorders associated with abnormal cell growth, for example, treating or preventing cancer or tumor growth, which methods include administering to a mammal in need thereof a composition comprising a therapeutically or prophylactically effective amount of a compound of the invention or a pharmaceutically acceptable salt thereof.
• US9695108B2
  申请人：——

  公开号：US9695108B2

  公开（公告）日：2017-07-04
• [EN] COMPOUNDS AND METHODS OF USE THEREOF FOR TREATING TUMORS<br/>[FR] COMPOSÉS ET LEURS PROCÉDÉS D'UTILISATION POUR TRAITER DES TUMEURS
  申请人：UNIV GEORGETOWN

  公开号：WO2014032019A2

  公开（公告）日：2014-02-27

  The invention encompasses novel compounds and pharmaceutically acceptable salts thereof and compositions including therapeutically or prophylactically effective amounts of such compounds or pharmaceutically acceptable salts thereof. The invention also encompasses methods for treating or preventing diseases and disorders associated with abnormal cell growth, for example, treating or preventing cancer or tumor growth, which methods include administering to a mammal in need thereof a composition comprising a therapeutically or prophylactically effective amount of a compound of the invention or a pharmaceutically acceptable salt thereof.
• Iron-catalyzed C(sp³)–H functionalization of methyl azaarenes: a green approach to azaarene-substituted α- or β-hydroxy carboxylic derivatives and 2-alkenylazaarenes
  作者：Danwei Pi、Kun Jiang、Haifeng Zhou、Yuebo Sui、Yasuhiro Uozumi、Kun Zou

  DOI：10.1039/c4ra10939b

  日期：——

  An iron-catalyzed C(sp³)–H functionalization of methyl azaarenes with carbonyls to access the title compounds have been described.

  使用铁催化的C(sp³)-H官能团化方法，将甲基氮杂芳烃与羰基化合物反应，合成了目标化合物。