N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide | 503816-68-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 异香豆素及其衍生物
• 英文名称: N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide
• CAS: 503816-68-0
• 化学式: C₁₁H₅ClF₃NO₃
• 分子量: 291.614
• InChiKey: DHKGDPRWYPTLFW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide 在 硫酸 作用下， 以 甲醇 为溶剂， 以98%的产率得到7-氯-4-吲哚羧酸甲酯
  参考文献：
  名称：

  Practical Synthesis and Elaboration of Methyl 7-Chloroindole-4-carboxylate

  摘要：

  A synthesis of a previously unknown indole derivative is presented. The route reported herein allows for the preparation of multihundred gram quantities of material without any chromatographic purification. Conditions are presented for the Pd-catalyzed elaboration of one of the "diversity generating elements" of this important pharmacophore.

  DOI：

  10.1021/jo026434p
• 作为产物：
  描述：

  Methyl 3-amino-4-chloro-2-[2-(2,2-dimethylpropanoyloxy)-1-methylsulfanylethyl]benzoate 在 吡啶 、 双氧水 、 溶剂黄146 作用下， 以 甲醇 、 二氯甲烷 、 溶剂黄146 为溶剂， 反应 4.0h， 生成 N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide
  参考文献：
  名称：

  Practical Synthesis and Elaboration of Methyl 7-Chloroindole-4-carboxylate

  摘要：

  A synthesis of a previously unknown indole derivative is presented. The route reported herein allows for the preparation of multihundred gram quantities of material without any chromatographic purification. Conditions are presented for the Pd-catalyzed elaboration of one of the "diversity generating elements" of this important pharmacophore.

  DOI：

  10.1021/jo026434p

文献信息

• Bicycloheteroaryl compounds as P2X7 modulators and uses thereof
  申请人：Kelly G. Michael

  公开号：US20070225324A1

  公开（公告）日：2007-09-27

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  折环杂环芳基化合物的化学式如下所示： 这些化合物可以制备成药物组合物，并可用于预防和治疗包括人类在内的哺乳动物的各种疾病，例如疼痛、炎症、创伤等。
• Bicycloheteroaryl Compounds as P2x7 Modulators and Uses Thereof
  申请人：Kelly Michael G.

  公开号：US20100292235A1

  公开（公告）日：2010-11-18

  Bicycloheteroaryl compounds are disclosed that have a formula represented by the following: The compounds may be prepared as pharmaceutical compositions, and may be used for the prevention and treatment of a variety of conditions in mammals including humans, including by way of non-limiting example, pain, inflammation, traumatic injury, and others.

  本文披露了具有以下式子表示的双环杂芳基化合物：这些化合物可以制备为药物组合物，并可用于哺乳动物，包括人类的预防和治疗各种病症，例如疼痛、炎症、创伤等，但不限于此。
• BICYCLOHETEROARYL COMPOUNDS AS P2X7 MODULATORS AND USES THEREOF
  申请人：Second Genome, Inc.

  公开号：EP1933622B1

  公开（公告）日：2016-03-09
• US7816371B2
  申请人：——

  公开号：US7816371B2

  公开（公告）日：2010-10-19
• US8546579B2
  申请人：——

  公开号：US8546579B2

  公开（公告）日：2013-10-01