5-[cyclopentyliden-(1-[4,5-3H]-imidazole)-methyl]-thiophene-2-carbonitrile

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 5-[cyclopentyliden-(1-[4,5-3H]-imidazole)-methyl]-thiophene-2-carbonitrile
• 英文别名: 5-[Cyclopentylidene-(4,5-ditritioimidazol-1-yl)methyl]thiophene-2-carbonitrile
• 化学式: C₁₄H₁₃N₃S
• 分子量: 259.327
• InChiKey: RLJHZHFTUDAXCF-PTGCLLIWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  69.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-溴甲基噻吩-2-甲腈 在 palladium on activated charcoal 氢氧化钾 、 氯化亚砜 、 超重氢 、 18-冠醚-6 、 碳酸氢钠 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 反应 6.5h， 生成 5-[cyclopentyliden-(1-[4,5-3H]-imidazole)-methyl]-thiophene-2-carbonitrile
  参考文献：
  名称：

  3H- and 14C-labelling of the aromatase inhibitor ZK 138723

  摘要：

  Synthesis of the H-3- and C-14-labelled aromatase inhibitor ZK138723 is described(+). The H-3-label was obtained by dehalogenation of a 4,5-diiodoimidazole derivative with tritium gas, yielding 30.8 mCi with a specific activity of 33.4 Ci/mmol. Bromine replacement in the thiophene a-position by [C-14]cyanide afforded 25.9 mCi of the C-14-labelled material with a specific activity of 55.6 mCi/mmol.

  DOI：

  10.1002/(sici)1099-1344(199604)38:4<349::aid-jlcr849>3.0.co;2-i

文献信息

• 3H- and 14C-labelling of the aromatase inhibitor ZK 138723
  作者：J. Gay、P. Strehlke

  DOI：10.1002/(sici)1099-1344(199604)38:4<349::aid-jlcr849>3.0.co;2-i

  日期：1996.4

  Synthesis of the H-3- and C-14-labelled aromatase inhibitor ZK138723 is described(+). The H-3-label was obtained by dehalogenation of a 4,5-diiodoimidazole derivative with tritium gas, yielding 30.8 mCi with a specific activity of 33.4 Ci/mmol. Bromine replacement in the thiophene a-position by [C-14]cyanide afforded 25.9 mCi of the C-14-labelled material with a specific activity of 55.6 mCi/mmol.