(2-异硫代氰酰基-乙基)-二甲胺 | 7097-89-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 异硫氰酸盐
• 中文名称: (2-异硫代氰酰基-乙基)-二甲胺
• 英文名称: 2-(N,N-dimethylamino)ethyl isothiocyanate
• 英文别名: 2-isothiocyanato-N,N-dimethylethanamine；2-dimethylaminoethyl isothiocyanate；(2-Isothiocyanato-ethyl)-dimethyl-amine
• CAS: 7097-89-4
• 化学式: C₅H₁₀N₂S
• mdl: MFCD03147279
• 分子量: 130.214
• InChiKey: XNBOXPBFVNNCFD-UHFFFAOYSA-N

物化性质

• 沸点：
  82-85 °C(Press: 12 Torr)
• 密度：
  0.96±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  47.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090

反应信息

• 作为反应物：
  描述：

  (2-异硫代氰酰基-乙基)-二甲胺 在 盐酸 、 一水合肼 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 4.0h， 生成 1-[2-(dimethylamino)ethyl]-3-[3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-2-yl]hydrazinylidene]butan-2-ylideneamino]thiourea
  参考文献：
  名称：

  Diagnostic Imaging Agents for Alzheimer’s Disease: Copper Radiopharmaceuticals that Target Aβ Plaques

  摘要：

  One of the pathological hallmarks of Alzheimer's disease is the presence of amyloid-beta plaques in the brain and the major constituent of these plaques is aggregated amyloid-beta peptide. New thiosemicarbazone-pyridylhydrazine based ligands that incorporate functional groups designed to bind amyloid-beta plaques have been synthesized. The new ligands form stable four coordinate complexes with a positron-emitting radioactive isotope of copper, Cu-64. Two of the new Cu-II complexes include a functionalized styrylpyridine group and these complexes bind to amyloid-beta plaques in samples of post-mortem human brain tissue. Strategies to increase brain uptake by functional group manipulation have led to a Cu-64 complex that effectively crosses the blood-brain barrier in wild-type mice. The new complexes described in this manuscript provide insight into strategies to deliver metal complexes to amyloid-beta plaques.

  DOI：

  10.1021/ja4057807
• 作为产物：
  描述：

  2-(二甲基氨基)乙基二硫代氨基甲酸 在 氯甲酸乙酯 、 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 以90%的产率得到(2-异硫代氰酰基-乙基)-二甲胺
  参考文献：
  名称：

  催化剂控制的跨环聚酮化合物环化级联：大环聚酮化合物的选择性折叠

  摘要：

  摘要描述了通过催化剂控制的跨环环化级联从大环底物仿生合成芳香族聚酮化合物。大环底物具有更高的稳定性和更少的构象状态，因此被转化为几种不同的聚酮化合物支架。催化剂控制的跨环环化选择性地产生具有明确折叠和氧化模式的芳香族聚酮化合物，从而模拟聚酮化合物生物合成的β-酮加工步骤。

  DOI：

  10.1002/ange.202005733

文献信息

• Pyridyl substituted aminoalkyl-thioureas and ureas
  申请人：Smith Kline & French Laboratories, Inc.

  公开号：US03932427A1

  公开（公告）日：1976-01-13

  The compounds are pyridyl substituted aminoalkylthioureas and ureas which are inhibitors of H-2 histamine receptors. A compound of this invention is N-methyl-N'-[2-(2-pyridylmethylamino)ethyl]thiourea.

  这些化合物是吡啶基取代的氨基烷基硫脲和脲，它们是H-2组胺受体的抑制剂。本发明的一种化合物是N-甲基-N'-[2-(2-吡啶甲基氨基)乙基]硫脲。
• Pharmacologically active guanidine compounds
  申请人：Smith Kline & French Laboratories Limited

  公开号：US03950333A1

  公开（公告）日：1976-04-13

  The compounds are substituted thioalkyl-, aminoalkyl- and oxyalkyl-guanidines which are inhibitors of histamine activity.

  这些化合物是取代的硫代烷基、氨基烷基和氧烷基胍，它们是组胺活性的抑制剂。
• Pharmacologically active thiourea and urea compounds
  申请人：Smith Kline & French Laboratories Limited

  公开号：US03950353A1

  公开（公告）日：1976-04-13

  The compounds are substituted thioalkyl-, aminoalkyl- and oxyalkyl-thioureas and ureas which are inhibitors of histamine activity.

  这些化合物是取代的硫代烷基、氨基烷基和氧烷基硫脲和脲，它们是组胺活性的抑制剂。
• COMPOUNDS AND METHODS FOR INHIBITING PRODUCTION OF TRIMETHYLAMINE
  申请人：The Procter & Gamble Company

  公开号：US20170152222A1

  公开（公告）日：2017-06-01

  The invention provides a method of inhibiting the conversion of choline or carnitine to trimethylamine (TMA) and lowering TMAO in an individual comprising administering to the individual a composition comprising a compound set forth in FORMULA (I): The invention also provides for a method of inhibiting the production of TMA by bacteria comprising administering to the individual a composition comprising a compound set forth in FORMULA (I) wherein the compound is administered in an amount effective to inhibit formation of trimethylamine (TMA) from choline or carnitine in the individual.

  本发明提供了一种抑制胆碱或肉碱转化为三甲胺（TMA）并降低个体内TMAO水平的方法，包括向个体施用包含如公式（I）所示的化合物的组合物。本发明还提供了一种抑制细菌产生TMA的方法，包括向个体施用包含如公式（I）所示的化合物的组合物，其中所述化合物的施用量足以抑制个体内胆碱或肉碱形成三甲胺（TMA）。
• [EN] SUBSTITUTED PYRROLOPYRIDINE-DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRROLOPYRIDINE SUBSTITUÉS
  申请人：BAYER PHARMA AG

  公开号：WO2018228920A1

  公开（公告）日：2018-12-20

  The present invention relates to protein-inhibitory substituted pyrrolopyridine derivatives of formula (I) in which X, Y, R1, R2, R3 and R4 are as defined herein, to pharmaceutical compositions and combinations comprising the compounds according to the invention, and to the prophylactic and therapeutic use of the inventive compounds, respectively to the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular for neoplastic disorders, repectively cancer or conditions with dysregulated immune responses or other disorders associated with aberrant MAP4K1 signaling, as a sole agent or in combination with other active ingredients. The present invention further relates to the use, respectively to the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of protein inhibitors in benign hyperplasias, atherosclerotic disorders, sepsis, autoimmune disorders, vascular disorders, viral infections, in neurodegenerative disorders, in inflammatory disorders, in atherosclerotic disorders and in male fertility control.

  本发明涉及公式（I）中X、Y、R1、R2、R3和R4如本文所定义的蛋白抑制取代吡咯吡啶衍生物，涉及包含根据本发明的化合物的药物组合物和制剂，以及创新化合物的预防和治疗用途，分别用于制造用于治疗或预防疾病的药物组合物，特别是用于恶性肿瘤障碍，癌症或与MAP4K1信号异常相关的其他疾病，作为唯一药剂或与其他活性成分组合使用。本发明还涉及用途，分别用于制造药物组合物，用于治疗或预防良性增生中的蛋白酶抑制剂，在动脉粥样硬化疾病、败血症、自身免疫疾病、血管疾病、病毒感染、神经退行性疾病、炎症性疾病、动脉粥样硬化疾病和男性生育控制方面。