ethyl 6-{3-[(pyridin-3-yl)methyl]thioureido}hexanoate | 661479-58-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 6-{3-[(pyridin-3-yl)methyl]thioureido}hexanoate
• 英文别名: Ethyl 6-(pyridin-3-ylmethylcarbamothioylamino)hexanoate
• CAS: 661479-58-9
• 化学式: C₁₅H₂₃N₃O₂S
• 分子量: 309.433
• InChiKey: BKMJORQZOBIJDO-UHFFFAOYSA-N

物化性质

• 沸点：
  442.3±55.0 °C(Predicted)
• 密度：
  1.130±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  21
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  95.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ethyl 6-{3-[(pyridin-3-yl)methyl]thioureido}hexanoate 在 lithium hydroxide 作用下， 以 水 、 1,2-二氯乙烷 为溶剂， 反应 19.25h， 生成 1-[(pyridin-3-yl)methyl]-3-(5-carboxypentyl)-2-thiobarbituric acid
  参考文献：
  名称：

  Synthesis of a Far Red Absorbing Thiobarbituric Acid Oxonol Derivative as a Fluorescent Probe for Biological Applications

  摘要：

  A water-soluble oxonol dye containing a reactive hydroxysuccinimidyl ester suitable for reaction with biomolecules has been prepared This fluorescent compound has lambda(max)(abs) 631nm,epsilon(abs) 147,000M(-1) cm(-1), lambda(max)(em) 659 nm, and quantum yield 0.30.

  DOI：

  10.1081/scc-120026856
• 作为产物：
  描述：

  6-氨基-己酸乙酯盐酸盐 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 21.17h， 生成 ethyl 6-{3-[(pyridin-3-yl)methyl]thioureido}hexanoate
  参考文献：
  名称：

  Synthesis of a Far Red Absorbing Thiobarbituric Acid Oxonol Derivative as a Fluorescent Probe for Biological Applications

  摘要：

  A water-soluble oxonol dye containing a reactive hydroxysuccinimidyl ester suitable for reaction with biomolecules has been prepared This fluorescent compound has lambda(max)(abs) 631nm,epsilon(abs) 147,000M(-1) cm(-1), lambda(max)(em) 659 nm, and quantum yield 0.30.

  DOI：

  10.1081/scc-120026856

文献信息

• Synthesis of a Far Red Absorbing Thiobarbituric Acid Oxonol Derivative as a Fluorescent Probe for Biological Applications
  作者：Leslie W. Deady、Andrew B. Hughes、Nectarios Klonis、Nurul H. Quazi、Leann M. Tilley

  DOI：10.1081/scc-120026856

  日期：2003.12.31

  A water-soluble oxonol dye containing a reactive hydroxysuccinimidyl ester suitable for reaction with biomolecules has been prepared This fluorescent compound has lambda(max)(abs) 631nm,epsilon(abs) 147,000M(-1) cm(-1), lambda(max)(em) 659 nm, and quantum yield 0.30.