1-(1-Carboxymethylmercapto-aethyliden)-piperidinium-bromid | 25142-27-2

• 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: 1-(1-Carboxymethylmercapto-aethyliden)-piperidinium-bromid
• 英文别名: S-Carboxymethyl-thioessigsaeure-piperidinium；2-(1-Piperidin-1-ium-1-ylideneethylsulfanyl)acetic acid;bromide
• CAS: 25142-27-2
• 化学式: Br*C₉H₁₆NO₂S
• 分子量: 282.202
• InChiKey: YZHOOROWDBIQBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.58
• 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：
  65.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(1-Carboxymethylmercapto-aethyliden)-piperidinium-bromid 在 硫化氢 作用下， 以 乙醇 为溶剂， 生成 Dithioessigsaeure-(carboxy-methylester)
  参考文献：
  名称：

  Jensen,K.A.; Pedersen,C., Acta Chemica Scandinavica (1947), 1961, vol. 15, p. 1087 - 1096

  摘要：

  DOI：
• 作为产物：
  描述：

  哌啶 在 sulfur 作用下， 生成 1-(1-Carboxymethylmercapto-aethyliden)-piperidinium-bromid
  参考文献：
  名称：

  Syntheses and antitumor activities of N′1,N′3-dialkyl-N′1,N′3-di-(alkylcarbonothioyl) malonohydrazide: The discovery of elesclomol

  摘要：

  A series of N'(1),N'(3)-dialkyl-N'(1),N'(3)-di(alkylcarbonothioyl) malonohydrazides have been designed and synthesized as anticancer agents by targeting oxidative stress and Hsp70 induction. Structure-activity relationship (SAR) studies lead to the discovery of STA-4783 (elesclomol), a novel small molecule that has been evaluated in a number of clinical trials as an anticancer agent in combination with Taxol. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.07.032

文献信息

• Jensen,K.A.; Pedersen,C., Acta Chemica Scandinavica (1947), 1961, vol. 15, p. 1087 - 1096
  作者：Jensen,K.A.、Pedersen,C.

  DOI：——

  日期：——
• Jensen; Pedersen, Acta Chemica Scandinavica (1947), 1961, vol. 15, p. 1087,1089
  作者：Jensen、Pedersen

  DOI：——

  日期：——
• Syntheses and antitumor activities of N′1,N′3-dialkyl-N′1,N′3-di-(alkylcarbonothioyl) malonohydrazide: The discovery of elesclomol
  作者：Shoujun Chen、Lijun Sun、Keizo Koya、Noriaki Tatsuta、Zhiqiang Xia、Timothy Korbut、Zhenjian Du、Jim Wu、Guiqing Liang、Jun Jiang、Mitsunori Ono、Dan Zhou、Andrew Sonderfan

  DOI：10.1016/j.bmcl.2013.07.032

  日期：2013.9

  A series of N'(1),N'(3)-dialkyl-N'(1),N'(3)-di(alkylcarbonothioyl) malonohydrazides have been designed and synthesized as anticancer agents by targeting oxidative stress and Hsp70 induction. Structure-activity relationship (SAR) studies lead to the discovery of STA-4783 (elesclomol), a novel small molecule that has been evaluated in a number of clinical trials as an anticancer agent in combination with Taxol. (C) 2013 Elsevier Ltd. All rights reserved.