3-[[2-[(2-乙基-2-硫基丁基)氨基]乙基氨基]甲基]戊烷-3-硫醇 | 125676-55-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3-[[2-[(2-乙基-2-硫基丁基)氨基]乙基氨基]甲基]戊烷-3-硫醇
• 中文别名: 5-(4-氟苯基)-1,2,4-噁二唑-3-羧酸
• 英文名称: 3,10-diethyl-5,8-diazadodecane-3,10-dithiol
• 英文别名: 5,8-Diaza-3,10-diethyldodecane-3,10-dithiol；Tetraethyl-bis(aminoethanethiol)；3-[[2-[(2-ethyl-2-sulfanylbutyl)amino]ethylamino]methyl]pentane-3-thiol
• CAS: 125676-55-3
• 化学式: C₁₄H₃₂N₂S₂
• 分子量: 292.553
• InChiKey: IRHMWRHFFWLHLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  18
• 可旋转键数：
  11
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  26.1
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  [TcCl₄(PPh₃)₂] 、 3-[[2-[(2-乙基-2-硫基丁基)氨基]乙基氨基]甲基]戊烷-3-硫醇 在 OH^(1-) 、 air 作用下， 以 二氯甲烷 、 水 为溶剂， 以40%的产率得到
  参考文献：
  名称：

  Nitrido- and oxo-technetium(V) chelate complexes with N2S2 ligands: synthesis and crystal structures

  摘要：

  Diaminedithiol ligands (N2S2) of the type HSCR2CH2NR'CH2CH2NR'CH2CR2SH, where R = Me or Et and R' = Me or Et (H-2L) or H (H-4L), react with [TcNCl2(PPh3)2] and [AsPh4][TcOCl4] forming neutral or cationic complexes of technetium(V) containing the [Tc = N]2+ and [Tc = O]3+ moieties, respectively. They are stable in the range pH 2-12.5; at pH 12.5 the oxo-complexes with H-4L become neutral due to deprotonation of one of two NH groups. The complexes have been characterized by elemental analysis, IR and H-1 NMR spectra, magnetic susceptibility and conductivity measurements. The structures of [TcO(L1)][BPh4] (R = Me, R' = Et) and [TcO(H-2L3)]Cl (R = Et, R' = H) have been determined by single-crystal X-ray analysis. The co-ordination around Tc(V) is distorted square-pyramidal in each case where the Tc atom is displaced from the plane defined by N(1), N(2), S(1), S(2) towards the O atom by 0.774(1) and 0.7731 (3) angstrom, respectively.

  DOI：

  10.1039/dt9920001485
• 作为产物：
  描述：

  2-乙基丁醛 在 二氯化二硫 、 sodium tetrahydroborate 、 联苯二碲 、 磷酸 作用下， 以 甲醇 、 四氯化碳 、 乙醇 为溶剂， 反应 34.0h， 生成 3-[[2-[(2-乙基-2-硫基丁基)氨基]乙基氨基]甲基]戊烷-3-硫醇
  参考文献：
  名称：

  New Thionitrites: Synthesis, Stability, and Nitric Oxide Generation

  摘要：

  In order to study the influence of substitutions at the alpha and beta carbon atoms on the stability of the S-NO bond, water-soluble thionitrites RSNO have been synthesized by nitrosation of cysteamine and mercaptoethanol derivatives and characterized. H-1 and C-13 NMR spectroscopies have proven to be excellent probes for the nitrosation of thiols. In water, at physiological pH, the compounds decomposed into nitric oxide NO and the corresponding disulfides. The rate at which NO was released was very sensitive to modifications at the alpha and beta carbon atoms. Tertiary thionitrites were more stable than primary thionitrites. The beta-substituents decreased the rates of decomposition in the following order: OH > NHCOCH3 > NH3+. S-Nitrosocysteamine derivatives were greatly stabilized at low pH. The compounds described here might be convenient and useful as vehicles for spontaneous generation of nitric oxide in biological systems, at rates that can be finely tuned and controlled over a wide range.

  DOI：

  10.1021/jo00102a028

文献信息

• Compounds Comprising a Biological Target Recognizing Part, Coupled to a Signal Part Capable of Complexing Gallium
  申请人：Port Marc

  公开号：US20110092806A1

  公开（公告）日：2011-04-21

  The invention concerns compounds comprising a biological target recognizing part, coupled to a signal part capable of complexing gallium. The invention also concerns methods for obtaining said compounds, screening methods capable of selecting such compounds for chemical synthesis thereof and their diagnostic applications, in particular in PET, PET/IRM, PET CT imaging.

  本发明涉及化合物，包括生物靶标识别部分和能够与镓形成配合物的信号部分。本发明还涉及获得这些化合物的方法，筛选方法能够选择这些化合物进行化学合成以及它们的诊断应用，特别是在PET、PET/IRM、PET CT成像中。
• Subramanian; Spence; Ortega, Inorganic Chemistry, 1984, vol. 23, # 17, p. 2564 - 2572
  作者：Subramanian、Spence、Ortega、Enemark

  DOI：——

  日期：——
• STABLE NO-DELIVERING COMPOUNDS
  申请人：Duke University

  公开号：EP1089969B1

  公开（公告）日：2010-05-05
• USE OF BUFFERS FOR RADIONUCLIDE COMPLEXATION
  申请人：Port Marc

  公开号：US20120009124A1

  公开（公告）日：2012-01-12

  The present invention relates to a method for complexation of a chelate with a radionuclide, advantageously gallium, the complexation being carried out advantageously at ambient temperature without heating, by adding the radionuclide to the chelate in a buffer solution, the buffer of this solution comprising between two and five functions for coordination with the radionuclide, each coordination function being independently chosen from a carboxylic acid function and a hydroxyl function, on the condition that the buffer comprises at least one carboxylic acid function and at most two carboxylic acid functions. It also relates to the injectable solution obtained.
• US7745656B2
  申请人：——

  公开号：US7745656B2

  公开（公告）日：2010-06-29