4-(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)benzene-1-sulfonic acid ammonium salt | 1338586-40-5

• 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: 4-(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)benzene-1-sulfonic acid ammonium salt
• CAS: 1338586-40-5
• 化学式: C₃₆H₄₄N₄O₇S₄*H₃N
• 分子量: 790.062
• InChiKey: PMOWJDYLUXSAEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.28
• 重原子数：
  52.0
• 可旋转键数：
  9.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  212.92
• 氢给体数：
  6.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  (2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 4-(3-(4-cyanophenyl)-5-(4-(3,3,13,13-tetramethyl-2,4,12,14-tetraoxa-8,17,23-trithia-20-azadispiro[5.3.5.9]tetracosan-20-yl)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonate 在 水 、 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61%的产率得到4-(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)benzene-1-sulfonic 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