2-((2-(甲硫基)乙基)氨基)乙腈 | 552334-85-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 2-((2-(甲硫基)乙基)氨基)乙腈
• 英文名称: Acetonitrile, 2-[[2-(methylthio)ethyl]amino]-
• 英文别名: 2-(2-methylsulfanylethylamino)acetonitrile
• CAS: 552334-85-7
• 化学式: C₅H₁₀N₂S
• 分子量: 130.214
• InChiKey: SBWSBGULTPYDLP-UHFFFAOYSA-N

物化性质

• 沸点：
  283.3±20.0 °C(Predicted)
• 密度：
  1.023±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  8
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  61.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-((2-(甲硫基)乙基)氨基)乙腈 在 Oxone 、 sodium hydroxide 、 硫化氢 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (4-(3-fluoro-benzyloxy)-3-chlorophenyl)-(6-(2-((2-methanesulphonyl-ethylamino)methyl)-thiazol-4-yl)-quinazolin-4-yl)-amine
  参考文献：
  名称：

  Discovery and Biological Evaluation of Potent Dual ErbB-2/EGFR Tyrosine Kinase Inhibitors: 6-Thiazolylquinazolines

  摘要：

  We have identified a novel class of 6-thiazolylquinazolines as potent and selective inhibitors of both ErbB-2 and EGFR tyrosine kinase activity, with IC50 values in the nanomolar range. These compounds inhibited the growth of both EGFR (HN5) and ErbB-2 (BT474) over-expressing human tumor cell lines in vitro. Using xenograft models of the same cell lines. we found that the compounds given orally inhibited in vivo tumor growth significantly compared with control animals. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01047-8
• 作为产物：
  描述：

  2-(甲硫基)乙胺 、 氯乙腈 在 碳酸氢钠 作用下， 以 乙腈 为溶剂， 以95%的产率得到2-((2-(甲硫基)乙基)氨基)乙腈
  参考文献：
  名称：

  Discovery and Biological Evaluation of Potent Dual ErbB-2/EGFR Tyrosine Kinase Inhibitors: 6-Thiazolylquinazolines

  摘要：

  We have identified a novel class of 6-thiazolylquinazolines as potent and selective inhibitors of both ErbB-2 and EGFR tyrosine kinase activity, with IC50 values in the nanomolar range. These compounds inhibited the growth of both EGFR (HN5) and ErbB-2 (BT474) over-expressing human tumor cell lines in vitro. Using xenograft models of the same cell lines. we found that the compounds given orally inhibited in vivo tumor growth significantly compared with control animals. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)01047-8

文献信息

• Discovery and Biological Evaluation of Potent Dual ErbB-2/EGFR Tyrosine Kinase Inhibitors: 6-Thiazolylquinazolines
  作者：Micheal D Gaul、Yu Guo、Karen Affleck、G.Stuart Cockerill、Tona M Gilmer、Robert J Griffin、Stephen Guntrip、Barry R Keith、Wilson B Knight、Robert J Mullin、Doris M Murray、David W Rusnak、Kathryn Smith、Sarva Tadepalli、Edgar R Wood、Karen Lackey

  DOI：10.1016/s0960-894x(02)01047-8

  日期：2003.2

  We have identified a novel class of 6-thiazolylquinazolines as potent and selective inhibitors of both ErbB-2 and EGFR tyrosine kinase activity, with IC50 values in the nanomolar range. These compounds inhibited the growth of both EGFR (HN5) and ErbB-2 (BT474) over-expressing human tumor cell lines in vitro. Using xenograft models of the same cell lines. we found that the compounds given orally inhibited in vivo tumor growth significantly compared with control animals. (C) 2003 Elsevier Science Ltd. All rights reserved.