3-hydroxypropyl 4-((4-(3-hexylureido)phenyl)ethynyl)-benzoate | 1391132-48-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-hydroxypropyl 4-((4-(3-hexylureido)phenyl)ethynyl)-benzoate
• 英文别名: 3-Hydroxypropyl 4-[2-[4-(hexylcarbamoylamino)phenyl]ethynyl]benzoate
• CAS: 1391132-48-1
• 化学式: C₂₅H₃₀N₂O₄
• 分子量: 422.524
• InChiKey: DHVTYACRJHZTTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  31
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  87.7
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-hydroxypropyl 4-((4-(3-hexylureido)phenyl)ethynyl)-benzoate 、 2-氯-2-氧-1,3,2-二氧磷杂环戊烷 、 三甲胺 以 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 3-(4-((4-(3-hexylureido)phenyl)ethynyl)benzoyloxy)propyl 2-(trimethylammonio)ethyl phosphate
  参考文献：
  名称：

  Dimerization and Anion Binding of a Fluorescent Phospholipid Analogue

  摘要：

  A diarylacetylene fluorophore featuring spatially separated urea and phosphocholine (PC) groups forms a macrocyclic "head-to-tail" dimer stabilized by NHurea center dot center dot center dot OPPC hydrogen bonds. At concentrations above similar to 2 x 10(-5) M in CH2Cl2, the emission intensity of the dimer is quenched by HCO3- and H2PO4- but not by Cl- and NO3-. Under more dilute conditions, all four anions are bound unselectively with association constants on the order of 10(5) M-1.

  DOI：

  10.1021/jo3009758
• 作为产物：
  描述：

  异氰酸己酯 在 哌啶 作用下， 以 乙腈 为溶剂， 反应 111.08h， 生成 3-hydroxypropyl 4-((4-(3-hexylureido)phenyl)ethynyl)-benzoate
  参考文献：
  名称：

  Dimerization and Anion Binding of a Fluorescent Phospholipid Analogue

  摘要：

  A diarylacetylene fluorophore featuring spatially separated urea and phosphocholine (PC) groups forms a macrocyclic "head-to-tail" dimer stabilized by NHurea center dot center dot center dot OPPC hydrogen bonds. At concentrations above similar to 2 x 10(-5) M in CH2Cl2, the emission intensity of the dimer is quenched by HCO3- and H2PO4- but not by Cl- and NO3-. Under more dilute conditions, all four anions are bound unselectively with association constants on the order of 10(5) M-1.

  DOI：

  10.1021/jo3009758

文献信息

• Dimerization and Anion Binding of a Fluorescent Phospholipid Analogue
  作者：Danielle M. Jessen、Ashley N. Wercholuk、Ber Xiong、Andrew L. Sargent、William E. Allen

  DOI：10.1021/jo3009758

  日期：2012.8.3

  A diarylacetylene fluorophore featuring spatially separated urea and phosphocholine (PC) groups forms a macrocyclic "head-to-tail" dimer stabilized by NHurea center dot center dot center dot OPPC hydrogen bonds. At concentrations above similar to 2 x 10(-5) M in CH2Cl2, the emission intensity of the dimer is quenched by HCO3- and H2PO4- but not by Cl- and NO3-. Under more dilute conditions, all four anions are bound unselectively with association constants on the order of 10(5) M-1.