piperidinium dithiobenzoate | 39969-91-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: piperidinium dithiobenzoate
• 英文别名: Piperidinium-dithiobenzoat；Benzenecarbodithioate;piperidin-1-ium
• CAS: 39969-91-0
• 化学式: C₅H₁₂N*C₇H₅S₂
• 分子量: 239.406
• InChiKey: IANUHKCOOPJKGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.64
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  49.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  piperidinium dithiobenzoate 在 Na₂TeS₄O₆ 作用下， 以 水 为溶剂， 反应 0.17h， 以90%的产率得到tellurium bis(dithiobenzoate)
  参考文献：
  名称：

  Kato, Shinzi; Itoh, Yuhji; Ohta, Yasuyuki, Chemische Berichte, 1985, vol. 118, # 4, p. 1696 - 1708

  摘要：

  DOI：
• 作为产物：
  描述：

  哌啶 、 苯二硫代甲酸 生成 piperidinium dithiobenzoate
  参考文献：
  名称：

  Thioamides via thiatriazolines

  摘要：

  A method for thioamide formation from dithioacids and azides is described and a mechanistic framework is presented. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2005.12.020

文献信息

• THE PREPARATION AND REACTIONS OF UNSYMMETRICAL THIOCARBONYL DISULFIDES
  作者：Tomonori Katada、Sadaaki Tsuji、Tatsushi Sugiyama、Shinzi Kato、Masateru Mizuta

  DOI：10.1246/cl.1976.441

  日期：1976.5.5

  Unsymmetrical thiocarbonyl disulfides (3) have been easily synthesized in good yields by the reaction of piperidinium dithiocarboxylates with sulfenyl chlorides. In the reaction of these disulfides with nucleophiles (amine and metal alkoxide), both thiocarbonyl carbon and sulfenyl sulfur atom seem to be attacked by nucleophiles. By desulfurization with triphenylphosphine thiocarbonyl disulfides converted

  不对称硫代羰基二硫化物 (3) 可以通过哌啶鎓二硫代羧酸盐与亚磺酰氯的反应以良好的收率轻松合成。在这些二硫化物与亲核试剂（胺和金属醇盐）的反应中，硫代羰基碳和硫基硫原子似乎都被亲核试剂攻击。通过用三苯基膦硫代羰基二硫化物脱硫，以高产率转化为相应的二硫酯。
• Synthesis and characterization of new99mTc-radiopharmaceuticals with dithiobenzoate derivatives for the study of septic inflammatory processes
  作者：F. Mevellec、A. Roucoux、N. Noiret、A. Moisan、H. Patin、A. Duatti

  DOI：10.1002/jlcr.673

  日期：2003.3.30

  Improved methods for the preparation of 99mTc-radiopharmaceuticals containing dithiobenzoate ligands, in sterile and pyrogen free conditions, are described. These procedures are based on the reaction of these ligands either with [99mTc] pertechnetate in the presence of a strong reducing agent (HCl/tertiary phosphine, SnCl2·2H2O), or with pre-reduced complexes obtained from different kit formulations. All the preparations led to the high-yield formation of the neutral and lipophilic 99mTc-complex [99mTc][Tc(S3CPh)2(S2CPh)], which is analogous to the corresponding compounds obtained with rhenium and the long-lived β-emitting isotope technetium-99 g recently described. HPLC analysis and thin layer chromatography were used to confirm the characterisation of the resulting 99mTc-radiopharmaceutical which was found to be potentially suitable for blood-cell labelling as applied to the diagnosis of inflammatory processes. Copyright © 2003 John Wiley & Sons, Ltd.

  本文描述了在无菌和无热原条件下制备含二硫苯甲酸配体的99mTc放射性药物的改进方法。这些方法基于这些配体与[99mTc]高锝酸盐在强还原剂（HCl/三烷基膦，SnCl2·2H2O）存在下的反应，或与来自不同试剂盒配方的预还原复合物反应。所有制备过程都高产率地形成了中性且脂溶性的99mTc-复合物[99mTc][Tc(S3CPh)2(S2CPh)]，这一复合物与最近报道的铼和长寿命β发射体锝-99g所获得的相应化合物类似。通过HPLC分析和薄层色谱法验证了所得99mTc放射性药物的特性，发现其可能适用于血细胞标记，用于炎症过程的诊断。版权所有 © 2003 John Wiley & Sons, Ltd.
• Thioacylsulfanylarsines (RCS2)xAsPh3 − x, x = 1–3: synthesis, structures, natural bond order analyses and reactions with piperidine †
  作者：Kazuyasu Tani、Shin-ichi Hanabusa、Shinzi Kato、Shin-ya Mutoh、Shun-ichi Suzuki、Masaru Ishida

  DOI：10.1039/b008702p

  日期：——

  of the corresponding acylsulfanyl derivatives ((RCOS)AsPh2, (RCOS)2AsPh, (RCOS)3As). They exist as monomers, and the environment around the arsenic atoms is distorted tetrahedral with one lone pair at the apex. The structure of the mono(dithiocarboxylate) is different from that of the corresponding thiocarboxylic acid derivative, while the bis and tris derivatives showed similar structure to the corresponding

  分别用Ph 2 AsCl，PhAsCl 2或AsCl 3处理二硫代羧酸哌啶盐，合成了一系列硫代酰基磺酰赖氨酸（（RCS 2）AsPh 2，（RCS 2）2 AsPh，（RCS 2）3 As）并进行了表征。它们的分子结构由X射线晶体学并与相应的酰基硫烷基衍生物（（RCOS）AsPh 2，（RCOS）2 AsPh，（RCOS）3 As）进行比较。它们以单体形式存在，砷原子周围的环境扭曲成四面体，在顶点处有一对孤对。单（二硫代羧酸盐）的结构与相应的结构不同硫代羧酸 衍生物，而bis和tris衍生物的结构与相应的结构相似 硫代羧酸导数（（RCOS）2 AsPh，（RCOS）3 As）。新化合物显示了硫代羰基硫与中心砷原子之间的分子内相互作用。在RHF / LANL2DZ理论水平上对模型化合物（CH 3 CS 2）As（CH 3）2和（CH 3 CS 1 2）（CH 3 CS 2 2）AsCH 3进
• Acylthio- and Thioacylthiophosphines [(RCES)_{<b><i>n</i></b>}PPh_{3-<b><i>n</i></b>}, E = O, S;<b><i>n</i></b>= 1—3]: Synthesis and Structural Analysis
  作者：Kazuyasu Tani、Kazuo Matsuyama、Shinzi Kato、Kohzaburo Yamada、Hirotaka Mifune

  DOI：10.1246/bcsj.73.1243

  日期：2000.5

  yields. The structures of (4-CH3C6H4COS)nPPh3-n (3d: n = 1, 4d: n = 2, 5d: n = 3) and (4-CH3C6H4CS2)2PPh (7b) were analyzed by X-rays. In the thiocarboxylate derivatives 3d, 4d, and 5d, the intramolecular interactions between the carbonyl oxygen and the central phosphorus atoms are weak and the thiocarboxylato ligands act as monodentates through the sulfur atoms. Similarly, in the dithiocarboxylate derivative

  碱金属硫代和二硫代羧酸盐与 Ph2PCl、PhPCl2 和 PBr3 的化学计量反应得到相应的酰基硫代和硫代酰基硫代膦 [(RCES)nPPh3-n, E = O, S; n = 1-3] 3-8 中等至良好的收益率。(4-CH3C6H4COS)nPPh3-n (3d: n = 1, 4d: n = 2, 5d: n = 3) 和 (4-CH3C6H4CS2)2PPh (7b) 的结构通过 X 射线分析。在硫代羧酸衍生物 3d、4d 和 5d 中，羰基氧和中心磷原子之间的分子内相互作用很弱，硫代羧酸根配体通过硫原子充当单齿。类似地，在二硫代羧酸酯衍生物 7b 中，硫代羰基硫和中心磷原子之间的分子内相互作用很弱，二硫代羧酸根配体作为单齿。共价磷 - 硫和/或磷 - 苯基同碳键几乎彼此成直角，形成一个扭曲的四面体，在顶点有未共享的电子对轨道。31P NMR谱...
• New Synthesis and Some Reactions of Vinyl Arenecarbodithioates. Wittig Reaction of (Triphenylphosphonio)methyl Arenecarbodithioate Iodides
  作者：Masaru Ishida、Koh-ichi Kaga、Hiroyuki Sato、Masato Yokoi、Shinzi Kato

  DOI：10.1246/bcsj.59.1403

  日期：1986.5

  Wittig reaction of new phosphonium salts, (triphenylphosphonio)methyl arenecarbodithioate iodides, with variety of aldehydes gave the corresponding vinyl arenecarbodithioates in moderate to good yields. Reaction of the vinyl dithiocarboxylate with nucleophiles such as potassium alkoxide or alkanethiolate was investigated and found to give the thioacylated products in high yields. Ab initio molecular

  新的鏻盐，（三苯基膦基）甲基芳烃碳二硫代碘化物与各种醛的 Wittig 反应以中等至良好的产率得到相应的乙烯基芳烃二硫代碳酸酯。研究了乙烯基二硫代羧酸酯与亲核试剂如醇钾或链烷硫醇的反应，发现以高产率得到硫代酰化产物。还讨论了模型化合物二硫代甲酸乙烯酯的从头算分子轨道计算。