3-(4-chloro-3,5-diiodophenyl)-3-oxopropanenitrile | 880359-27-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(4-chloro-3,5-diiodophenyl)-3-oxopropanenitrile
• CAS: 880359-27-3
• 化学式: C₉H₄ClI₂NO
• 分子量: 431.399
• InChiKey: YQDLIJCSPUAMBE-UHFFFAOYSA-N

物化性质

• 沸点：
  515.6±50.0 °C(Predicted)
• 密度：
  2.307±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.65
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  40.86
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3-(4-chloro-3,5-diiodophenyl)-3-oxopropanenitrile 在 palladium on activated charcoal 吗啉 、 氢气 、 sulfur 、 三乙胺 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 为溶剂， 生成 (2-氨基-4,5,6,7-四氢-1-苯并噻吩-3-基)(4-氯苯基)甲酮
  参考文献：
  名称：

  Synthesis and biological characterization of [3H] (2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-(4-chlorophenyl)-methanone, the first radiolabelled adenosine A1 allosteric enhancer

  摘要：

  Among the adenosine A(1) allosteric enhancers reported so far, compound (2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-(4-chlorophenyl)-methanone 1 (named T-62) has shown biological properties similar to those of PD 81,723, the reference A(1) allosteric enhancer and it has been more fully pharmacologically investigated. The preparation of the radiolabelled form of compound 1 and its characterization by saturation binding experiments are reported. These studies allowed us to demonstrate for the first time the existence of a specific, allosteric site on the A(1) receptor. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.037
• 作为产物：
  描述：

  methyl 4-chloro-3,5-diiodobenzoate 、 乙腈 在 sodium hydride 作用下， 生成 3-(4-chloro-3,5-diiodophenyl)-3-oxopropanenitrile
  参考文献：
  名称：

  Synthesis and biological characterization of [3H] (2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-(4-chlorophenyl)-methanone, the first radiolabelled adenosine A1 allosteric enhancer

  摘要：

  Among the adenosine A(1) allosteric enhancers reported so far, compound (2-amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-yl)-(4-chlorophenyl)-methanone 1 (named T-62) has shown biological properties similar to those of PD 81,723, the reference A(1) allosteric enhancer and it has been more fully pharmacologically investigated. The preparation of the radiolabelled form of compound 1 and its characterization by saturation binding experiments are reported. These studies allowed us to demonstrate for the first time the existence of a specific, allosteric site on the A(1) receptor. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.11.037