| 1335107-33-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1335107-33-9
• 化学式: C₅₁H₆₈N₄O₉S₄
• 分子量: 1009.39
• InChiKey: NNHGGIAMCPDUFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.11
• 重原子数：
  68.0
• 可旋转键数：
  9.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  141.38
• 氢给体数：
  0.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 、 氨 、 potassium tert-butylate 作用下， 以 水 、 四氢呋喃 、 二甲基亚砜 、 叔丁醇 为溶剂， 反应 1.23h， 以47%的产率得到(3-(3-(4-cyanophenyl)-5-(4-(9,9,13,13-tetrakis(hydroxymethyl)-1,7,11-trithia-4-azacyclotetradecan-4-yl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)phenyl)methanesulfonic acid ammonium salt
  参考文献：
  名称：

  Designed To Dissolve: Suppression of Colloidal Aggregation of Cu(I)-Selective Fluorescent Probes in Aqueous Buffer and In-Gel Detection of a Metallochaperone

  摘要：

  Due to the lipophilicity of the metal-ion receptor, previously reported Cu(I)-selective fluorescent probes form colloidal aggregates, as revealed by dynamic light scattering. To address this problem, we have developed a hydrophilic triarylpyrazoline-based fluorescent probe, CTAP-2, that dissolves directly in water and shows a rapid, reversible, and highly selective 65-fold fluorescence turn-on response to Cu(I) in aqueous solution. CTAP-2 proved to be sufficiently sensitive for direct in-gel detection of Cu(I) bound to the metallochaperone Atoxl, demonstrating the potential for cation-selective fluorescent probes to serve as tools in metalloproteomics for identifying proteins with readily accessible metal-binding sites.

  DOI：

  10.1021/ja207004v
• 作为产物：
  描述：

  bis((5-((benzylthio)methyl)-2,2-dimethyl-1,3-dioxan-5-yl)methyl)sulfane 在 四氢吡咯 、 吡啶 、 4-甲基苯磺酸吡啶 、 caesium carbonate 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 88.0h， 生成
  参考文献：
  名称：

  Designed To Dissolve: Suppression of Colloidal Aggregation of Cu(I)-Selective Fluorescent Probes in Aqueous Buffer and In-Gel Detection of a Metallochaperone

  摘要：

  Due to the lipophilicity of the metal-ion receptor, previously reported Cu(I)-selective fluorescent probes form colloidal aggregates, as revealed by dynamic light scattering. To address this problem, we have developed a hydrophilic triarylpyrazoline-based fluorescent probe, CTAP-2, that dissolves directly in water and shows a rapid, reversible, and highly selective 65-fold fluorescence turn-on response to Cu(I) in aqueous solution. CTAP-2 proved to be sufficiently sensitive for direct in-gel detection of Cu(I) bound to the metallochaperone Atoxl, demonstrating the potential for cation-selective fluorescent probes to serve as tools in metalloproteomics for identifying proteins with readily accessible metal-binding sites.

  DOI：

  10.1021/ja207004v