2-(3-chloro-2-oxoquinoxalin-1-yl)acetic acid | 869199-20-2

• 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: 2-(3-chloro-2-oxoquinoxalin-1-yl)acetic acid
• CAS: 869199-20-2
• 化学式: C₁₀H₇ClN₂O₃
• 分子量: 238.63
• InChiKey: JJXGNKMVQQUFES-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.13
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  72.19
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-氨基-N-噻吩-2-甲基苯甲酰胺 、 2-(3-chloro-2-oxoquinoxalin-1-yl)acetic acid 以 乙腈 为溶剂， 生成 (2-oxo-3-{4-[(thiophen-2-ylmethyl)-carbamoyl]-phenylamino}-2H-quinoxalin-1-yl)-acetic acid trifluoroacetate salt
  参考文献：
  名称：

  Synthesis and evaluation of 3-anilino-quinoxalinones as glycogen phosphorylase inhibitors

  摘要：

  A series of 3-anilino-quinoxalinones has been identified as a new class of glycogen phosphorylase inhibitors. The lead compound I was identified through high throughput screening as well as through pharmacophore-based electronic screening. Modifications were made to the scaffold of 1 to produce novel analogues, some of which are 25 times more potent than the lead compound. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.07.021
• 作为产物：
  描述：

  ortho-phenylenediamine-N-acetic acid 在 三氯氧磷 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 2-(3-chloro-2-oxoquinoxalin-1-yl)acetic acid
  参考文献：
  名称：

  Synthesis and evaluation of 3-anilino-quinoxalinones as glycogen phosphorylase inhibitors

  摘要：

  A series of 3-anilino-quinoxalinones has been identified as a new class of glycogen phosphorylase inhibitors. The lead compound I was identified through high throughput screening as well as through pharmacophore-based electronic screening. Modifications were made to the scaffold of 1 to produce novel analogues, some of which are 25 times more potent than the lead compound. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.07.021