2(N-piperidino-dithiocarbamoyl) propanoic acid | 53278-47-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 2(N-piperidino-dithiocarbamoyl) propanoic acid
• 英文别名: racem.-Pentamethylendithiocarbamyl-propionsaeure；2-(Piperidino-dithiocarbamoyl)propionsaeure；N-Pentamethylenthiocarbamoyl-milchsaeure；2-(Piperidine-1-carbothioylsulfanyl)propanoic acid
• CAS: 53278-47-0
• 化学式: C₉H₁₅NO₂S₂
• 分子量: 233.356
• InChiKey: QVQFZIBJUCGNIQ-UHFFFAOYSA-N

物化性质

• 熔点：
  113.5-115 °C
• 沸点：
  370.8±44.0 °C(Predicted)
• 密度：
  1.306±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  97.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2(N-piperidino-dithiocarbamoyl) propanoic acid 在 乙酸酐 作用下， 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Bis(1,3-dithiole-2-chalcogenones) and tetrathiafulvalenes in the synthesis of bridged tetrathiafulvalene-containing structures

  摘要：

  Bis(1,3-dithiole-2-chalcogenones) in which the 1,3-dithiole fragments are linked through various bridging groups were synthesized by different methods. Some of these compounds were converted into substituted tetrathiafulvalenes with bridged 1,3-dithiole rings. The same structures were synthesized from preliminarily prepared symmetric tetrathiafulvalenes containing 2-cyanoethylsulfanyl groups in both 1,3-dithiole rings. Similar spacers were used to bridge two tetrathiafulvalene fragments. Syntheses of the involved initial compounds were described.

  DOI：

  10.1134/s1070428007010186
• 作为产物：
  描述：

  triethylammonium piperidinodithiocarbamate 、 2-溴丙酸 以 Petroleum ether 为溶剂， 生成 2(N-piperidino-dithiocarbamoyl) propanoic acid
  参考文献：
  名称：

  MESOIONIC 2-N-CYCLOALKYLAMINO-5-ALKYL-1,3-DITHIOLIUM-4-THIOLATES

  摘要：

  Seven 2-(N-cycloalkylamino-1,3-dithiocarbamoyl)-carboxylic acids and seven mesoionic 2-N-cycloalkylamino-5-alkyl-1,3-dithiolium-4-thiolates have been conveniently synthesized. They were characterized by elemental analysis, I.R., U.V., mass and H-1 NMR spectrometry, plus C-13 NMR spectrometry in some cases. Important questions concerning the structure of the mesoionic compounds, relevant to mesoionic compounds in general, are addressed. In particular, we refer to the degree of separation of regions of positive and negative charge, bond orders, electron and charge delocalization and aromaticity. In this discussion we cite some of our X-ray diffraction and theoretical studies. We conclude that there are regions of positive and negative charge in which there is delocalization of electrons and charge with bond orders between 1 and 2. However, the shared regions are separated by what are essentially single bonds. Thus, they, and mesoionic compounds in general, should not be considered as formally aromatic. This is supported by estimates of Bird Aromaticity indices-experimentally based for two of the title mesoionic compounds-of the order of 50: substantially less than values for thiophene and pyrrole and much less than values for benzene and pyridine. Finally, based on this discussion, we introduce a new notation for the structures of mesoionic compounds which we believe more accurately represents both the bonding situation and the chemical patterns of reactivity of such compounds.

  DOI：

  10.1080/10426509608029640

文献信息

• WIRKSTOFFE GEGEN PARASITÄRE HELMINTHEN
  申请人：PHILIPPS-UNIVERSITÄT MARBURG

  公开号：EP3235815A1

  公开（公告）日：2017-10-25

  Die vorliegende Erfindung betrifft neue chemische Wirkstoffe gegen Erkrankungen, die durch Helminthen hervorgerufen werden (z. B. Schistosomiasis). Sie umfasst im wesentlichen Verbindungen mit mindestens einer Dithiocarbamat-und/oder Dithiocarbazat-Teilstruktur.

  本发明涉及防治由蠕虫（如血吸虫病）引起的疾病的新化学制剂。它主要包括至少具有一种二硫代氨基甲酸酯和/或二硫代氨基甲酸酯亚结构的化合物。
• Mesoions as versatile intermediates in tetrathiafulvalene synthesis
  作者：M. Joergensen、K. A. Lerstrup、K. Bechgaard

  DOI：10.1021/jo00019a041

  日期：1991.9
• Interconversion of Mesoionic 1,3-Dithiolium-4-olates by Reaction with Carbon Disulfide, Phenyl Isocyanate, or Phenyl Isothiocyanate
  作者：A. Souizi、A. Robert

  DOI：10.1055/s-1982-30064

  日期：——
• JZHUSTORGENSEN, M.;LERSTRUR, K.;VESNGAARD, K., SYNTH. METALS, 42,(1991) N, C. 2561-2564
  作者：JZHUSTORGENSEN, M.、LERSTRUR, K.、VESNGAARD, K.

  DOI：——

  日期：——
• SOUIZI, A.;ROBERT, A., SYNTHESIS, BRD, 1982, N 12, 1059-1061
  作者：SOUIZI, A.、ROBERT, A.

  DOI：——

  日期：——