[3-(2-Bromoacetyl)phenyl] 2,2-dimethylpropanoate | 53130-36-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [3-(2-Bromoacetyl)phenyl] 2,2-dimethylpropanoate
• CAS: 53130-36-2
• 化学式: C₁₃H₁₅BrO₃
• 分子量: 299.164
• InChiKey: XPJSUAVAVCSEPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [3-(2-Bromoacetyl)phenyl] 2,2-dimethylpropanoate 在 palladium on activated charcoal 氢气 、 sodium hydride 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  2-Amino-4-[3′-hydroxyphenyl]-4-hydroxybutanoic acid; A potent inhibitor of rat and recombinant human kynureninase

  摘要：

  A novel structural analogue of kynurenine, 2-amino-4-[3'-hydroxyphenyl]-4-hydroxybutanoic acid 6, was synthesised as an inhibitor of kynureninase. The compound had a significant inhibitory effect on kynureninase from both rat and human, giving a K-i of 100 nM. It was thus found that removal of the aryl amino group coupled with a reduction of the carbonyl group at position 7 of the alanine side chain greatly enhanced potency of the inhibitor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00758-2
• 作为产物：
  描述：

  3-羟基苯乙酮 在 吡啶 、 copper(ll) bromide 作用下， 以 氯仿 、 乙酸乙酯 为溶剂， 生成 [3-(2-Bromoacetyl)phenyl] 2,2-dimethylpropanoate
  参考文献：
  名称：

  2-Amino-4-[3′-hydroxyphenyl]-4-hydroxybutanoic acid; A potent inhibitor of rat and recombinant human kynureninase

  摘要：

  A novel structural analogue of kynurenine, 2-amino-4-[3'-hydroxyphenyl]-4-hydroxybutanoic acid 6, was synthesised as an inhibitor of kynureninase. The compound had a significant inhibitory effect on kynureninase from both rat and human, giving a K-i of 100 nM. It was thus found that removal of the aryl amino group coupled with a reduction of the carbonyl group at position 7 of the alanine side chain greatly enhanced potency of the inhibitor. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00758-2