1-环己基双胍单盐酸盐 | 4762-22-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1-环己基双胍单盐酸盐
• 中文别名: 1-环己基双胍盐酸盐
• 英文名称: 1-cyclohexyl-biguanide; hydrochloride
• 英文别名: 1-Cyclohexyl-biguanid; Hydrochlorid；Biguanide, 1-cyclohexyl-, monohydrochloride；[amino-(diaminomethylideneamino)methylidene]-cyclohexylazanium;chloride
• CAS: 4762-22-5
• 化学式: C₈H₁₇N₅*ClH
• 分子量: 219.717
• InChiKey: LMZQPVYGDQEUAO-UHFFFAOYSA-N

物化性质

• 熔点：
  225-227 °C(Solv: water (7732-18-5))

计算性质

• 辛醇/水分配系数(LogP)：
  0.33
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  103
• 氢给体数：
  4
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  全氟碘代丁烷 、 1-环己基双胍单盐酸盐 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以75%的产率得到2-amino-4-cyclohexylamino-6-heptafluoropropyl-1,3,5-triazine
  参考文献：
  名称：

  电子供体-受体配合物引发的可见光促进的[5 +1]环状：全氟烷基-s-三嗪的合成

  摘要：

  可见光促进的电子供体-受体（EDA）双胍类和全氟烷基的全氟烷基结构之间卤化物复杂发起[5 + 1]环小号-triazines已经研制成功。已经发现，可见光和空气中的双氧都有利于该反应。提出了自由基-极性交叉机制，其中涉及顺序SET，自由基结合，HF消除，电环化和芳构化。

  DOI：

  10.1021/acs.orglett.9b00655
• 作为产物：
  描述：

  盐酸环己胺 、 二聚氰胺 生成 1-环己基双胍单盐酸盐
  参考文献：
  名称：

  Synthesis, crystal structure and biological properties of a new series of lipophilic s-triazines, dihydrofolate reductase inhibitors

  摘要：

  A number of adamantyl-group-bearing diamino-s-triazines were synthesized as potential dihydrofolate reductase (DHFR) inhibitors and their pharmacological properties were tested. The crystal structures of certain compounds were determined by X-ray crystallography. With the aid of computer graphics, model structures of the L1210 mouse DHFR-ligand ternary complex were constructed. The binding affinities of the compounds to DHFR were determined experimentally. Compounds mono-substituted at the nitrogen of the amine group appear to be slightly better inhibitors. Weak activity was also enhanced by the presence of a methylene bridge between the adamantyl group and the s-triazine ring. The majority of the compounds was shown to have weak activity against P388 and KB cell lines in vitro; some compounds showed weak anti-bacterial activity and no anti-viral activity was detected.

  DOI：

  10.1016/0223-5234(93)90007-2

文献信息

• 一种6-多氟烷基-1,3,5-三嗪类化合物及其合 成方法和应用
  申请人：辽宁大学

  公开号：CN109293589B

  公开（公告）日：2022-04-05

  本发明涉及一种6‑多氟烷基‑1,3,5‑三嗪类化合物及其合成方法和应用。所述的6‑多氟烷基‑1,3,5‑三嗪类化合物具有通式(I)的结构。合成方法包括：将双胍原料置于反应瓶中，加入有机溶剂和多氟烷基卤，在室温和光照下搅拌4‑18小时。TLC监测，直到反应完全；将所得产物倒入水中，用二氯甲烷萃取，收集有机相，干燥，减压蒸馏除去溶剂；通过硅胶柱层析的方法进行分离纯化，得目标产物。本发明具有合成方法简单、操作简便、条件温和、成本低、节约能耗、范围宽、反应路线安全等优点。
• ——
  作者：V. I. Kelarev、M. A. Silin、O. A. Borisova

  DOI：10.1023/a:1025102300933

  日期：——
• TSUJIKAWA TERUAKI; TAKEI SABURO; TSUSHIMA SUSUMU; TSUDA TAKASHI; TSUKAMUR+, YAKUGAKU DZASSI, YAKUGAKU ZASSNI, J. PHARM. SOS. JAR. <YKKZ-AJ>, 1975, 95+
  作者：TSUJIKAWA TERUAKI、 TAKEI SABURO、 TSUSHIMA SUSUMU、 TSUDA TAKASHI、 TSUKAMUR+

  DOI：——

  日期：——
• US3932167A
  申请人：——

  公开号：US3932167A

  公开（公告）日：1976-01-13
• Synthesis, crystal structure and biological properties of a new series of lipophilic s-triazines, dihydrofolate reductase inhibitors
  作者：P Tsitsa、E Antoniadou-Vyza、SJ Hamodrakas、EE Eliopoulos、A Tsantili-Kakoulidou、E Lada-Hytiroglou、C Roussakis、I Chinou、A Hempel、N Camerman、FP Ottensmeyer、DA Vanden Berghe

  DOI：10.1016/0223-5234(93)90007-2

  日期：1993.1

  A number of adamantyl-group-bearing diamino-s-triazines were synthesized as potential dihydrofolate reductase (DHFR) inhibitors and their pharmacological properties were tested. The crystal structures of certain compounds were determined by X-ray crystallography. With the aid of computer graphics, model structures of the L1210 mouse DHFR-ligand ternary complex were constructed. The binding affinities of the compounds to DHFR were determined experimentally. Compounds mono-substituted at the nitrogen of the amine group appear to be slightly better inhibitors. Weak activity was also enhanced by the presence of a methylene bridge between the adamantyl group and the s-triazine ring. The majority of the compounds was shown to have weak activity against P388 and KB cell lines in vitro; some compounds showed weak anti-bacterial activity and no anti-viral activity was detected.