3-(Dimethylamino)-1-(2-thienyl)-2-buten-1-one | 112677-16-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(Dimethylamino)-1-(2-thienyl)-2-buten-1-one
• 英文别名: (E)-3-(dimethylamino)-1-thiophen-2-ylbut-2-en-1-one
• CAS: 112677-16-4
• 化学式: C₁₀H₁₃NOS
• 分子量: 195.285
• InChiKey: NXGSXJMLDZJGIZ-BQYQJAHWSA-N

物化性质

• 熔点：
  94-96°C
• 沸点：
  281.7±36.0 °C(Predicted)
• 密度：
  1.102±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  48.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3-(Dimethylamino)-1-(2-thienyl)-2-buten-1-one 在 盐酸羟胺 、 一水合肼 作用下， 反应 21.0h， 生成 (3-amino-5-methyl-1H-pyrazol-4-yl)-thiophen-2-ylmethanone
  参考文献：
  名称：

  Pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides as novel antiproliferative agents: Exploration of core and headpiece structure–activity relationships

  摘要：

  A novel series of antiproliferative agents containing pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides, selective for p21-deficient cells, were identified by high-throughput screening. Exploration of the SAR relationships in the headpiece, core, and tailpiece is described. Strict steric, positional, and electronic requirements were observed, with a clear preference for both core nitrogens, a thienoyl headpiece, and meta substituted tailpiece. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.116
• 作为产物：
  描述：

  2-乙酰基噻吩 、 1,1-二甲氧基-N,N-二甲基乙胺 反应 18.0h， 生成 3-(Dimethylamino)-1-(2-thienyl)-2-buten-1-one
  参考文献：
  名称：

  Pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides as novel antiproliferative agents: Exploration of core and headpiece structure–activity relationships

  摘要：

  A novel series of antiproliferative agents containing pyrazolo[1,5-a]pyrimidin-7-yl phenyl amides, selective for p21-deficient cells, were identified by high-throughput screening. Exploration of the SAR relationships in the headpiece, core, and tailpiece is described. Strict steric, positional, and electronic requirements were observed, with a clear preference for both core nitrogens, a thienoyl headpiece, and meta substituted tailpiece. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.12.116