7-溴-4-甲基异喹啉 | 958880-29-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 中文名称: 7-溴-4-甲基异喹啉
• 英文名称: 7-bromo-4-methylisoquinoline
• CAS: 958880-29-0
• 化学式: C₁₀H₈BrN
• 分子量: 222.084
• InChiKey: VQCNWNMFAYTPLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  7-溴-4-甲基异喹啉 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 、 2,6-二叔丁基-4-甲基苯酚 、 sodium acetate 作用下， 以 苯 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 以32%的产率得到(7-bromoisoquinolin-4-yl)methanol
  参考文献：
  名称：

  Synthesis, biological evaluation and molecular modelling of sulfonohydrazides as selective PI3K p110α inhibitors

  摘要：

  A series of 2-methyl-5-nitrobenzenesulfonohydrazides were prepared and evaluated as inhibitors of PI3K. An isoquinoline derivative shows good selectivity for the p110 alpha isoform over p110 beta and p110 delta, and also demonstrates good in vitro activity in a cell proliferation assay. Molecular modelling provides a rationalisation for the observed SAR. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.08.062
• 作为产物：
  描述：

  7-bromo-4-methyl-3,4-dihydroisoquinoline 在 manganese(IV) oxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 18.0h， 以38%的产率得到7-溴-4-甲基异喹啉
  参考文献：
  名称：

  Synthesis, biological evaluation and molecular modelling of sulfonohydrazides as selective PI3K p110α inhibitors

  摘要：

  A series of 2-methyl-5-nitrobenzenesulfonohydrazides were prepared and evaluated as inhibitors of PI3K. An isoquinoline derivative shows good selectivity for the p110 alpha isoform over p110 beta and p110 delta, and also demonstrates good in vitro activity in a cell proliferation assay. Molecular modelling provides a rationalisation for the observed SAR. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.08.062

文献信息

• Synthesis, biological evaluation and molecular modelling of sulfonohydrazides as selective PI3K p110α inhibitors
  作者：Jackie D. Kendall、Gordon W. Rewcastle、Raphael Frederick、Claire Mawson、William A. Denny、Elaine S. Marshall、Bruce C. Baguley、Claire Chaussade、Shaun P. Jackson、Peter R. Shepherd

  DOI：10.1016/j.bmc.2007.08.062

  日期：2007.12

  A series of 2-methyl-5-nitrobenzenesulfonohydrazides were prepared and evaluated as inhibitors of PI3K. An isoquinoline derivative shows good selectivity for the p110 alpha isoform over p110 beta and p110 delta, and also demonstrates good in vitro activity in a cell proliferation assay. Molecular modelling provides a rationalisation for the observed SAR. (c) 2007 Elsevier Ltd. All rights reserved.