1-(金刚烷-1-基)-4-甲基吡啶溴化物 | 20497-90-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 1-(金刚烷-1-基)-4-甲基吡啶溴化物
• 中文别名: 溴化1-(1-金刚烷基)-4-甲基-吡啶-1-嗡
• 英文名称: 1-(1-adamantyl)-4-methylpyridinium bromide
• 英文别名: N-(1-adamantyl)-4-picolinium bromide；1-(1-adamantyl)-4-methylpyridin-1-ium;bromide
• CAS: 20497-90-9
• 化学式: Br*C₁₆H₂₂N
• 分子量: 308.261
• InChiKey: JROBPRZYLGNZEB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.21
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  3.9
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  1-(金刚烷-1-基)-4-甲基吡啶溴化物 在 盐酸 、 sodium tetrahydroborate 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 1.5h， 生成 1-(adamantan-1-yl)-4-methyl-1,2,3,6-tetrahydropyridine hydrochloride
  参考文献：
  名称：

  含金刚烷基的苯基哌啶的合成

  摘要：

  在乙醇中用硼氢化钠还原1-（金刚烷-1-基）吡啶季盐得到1-（金刚烷-1-基）-1,2,3,6-四氢吡啶，它们在三氟甲磺酸介质中与苯反应，导致形成具有不同空间取向的苯基取代基的1-（金刚烷-1-基）-苯基哌啶。通过光谱数据集确认了获得的苯基哌啶的结构。苯基哌啶构象的热力学稳定性计算是通过B3LYP / 6-311 ++（d，p）方法进行的。

  DOI：

  10.1007/s10593-015-1792-4
• 作为产物：
  描述：

  4-甲基吡啶 、 1-溴金刚烷 在 水 作用下， 反应 6.0h， 以80%的产率得到1-(金刚烷-1-基)-4-甲基吡啶溴化物
  参考文献：
  名称：

  Quaternization of pyridines with haloadamantanes

  摘要：

  DOI：

  10.1007/bf00486917

文献信息

• Development of novel cell-permeable DNA sensitive dyes using combinatorial synthesis and cell-based screeningElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b3/b303960a/
  作者：Jae Wook Lee、Michelle Jung、Gustavo R. Rosania、Young-Tae Chang

  DOI：10.1039/b303960a

  日期：——

  A novel cell-permeable DNA fluorescence sensor was developed based on combinatorially-created styryl dyes and cell-based localization screening.

  基于组合生成的斯蒂尔染料和细胞定位筛选，研制了一种新型的细胞渗透性DNA荧光传感器。
• Chemical address tags
  申请人：Rosania R. Gustavo

  公开号：US20070111251A1

  公开（公告）日：2007-05-17

  The present invention provides methods and compositions related to the fields of chemoinformatics, chemogenomics, drug discovery and development, and drug targeting. In particular, the present invention provides subcellular localization signals (e.g., chemical address tags) that influence (e.g., direct) subcellular and organelle level localization of associated compounds (e.g., drugs and small molecule therapeutics, radioactive species, dyes and imagining agents, proapoptotic agents, antibiotics, etc) in target cells and tissues. The compositions of the present invention modulate the pharmacological profiles of associated compounds by influencing the compound's accumulation, or exclusion, from subcellular loci such as mitochondria, endoplasmic reticulum, cytoplasm, vesicles, granules, nuclei and nucleoli and other subcellular organelles and compartments. The present invention also provides methods for identifying chemical address tags, predicting their targeting characteristics, and for rational designing chemical libraries comprising chemical address tags.

  本发明提供与化学信息学、化学基因组学、药物发现和开发以及药物靶向相关的方法和组合物。特别地，本发明提供亚细胞定位信号（例如，化学地址标签），其影响（例如，指导）相关化合物（例如，药物和小分子治疗剂、放射性物质、染料和成像剂、促凋亡剂、抗生素等）在目标细胞和组织中的亚细胞和细胞器水平定位。本发明的组分通过影响化合物在线粒体、内质网、细胞质、囊泡、颗粒、细胞核和核仁以及其他亚细胞器和区域等亚细胞位置的累积或排除，调节相关化合物的药理特性。本发明还提供了识别化学地址标签、预测其靶向特性以及合理设计包含化学地址标签的化学库的方法。
• SOKOLENKO V. A.; SVIRSKAYA N. M., XIMIYA GETEROTSIKL. SOED.,(1987) N 6, 817-819
  作者：SOKOLENKO V. A.、 SVIRSKAYA N. M.

  DOI：——

  日期：——
• Svirskaya; Sokolenko, Russian Journal of General Chemistry, 1999, vol. 69, # 8, p. 1355 - 1355
  作者：Svirskaya、Sokolenko

  DOI：——

  日期：——
• [EN] CHEMICAL ADDRESS TAGS<br/>[FR] ETIQUETTES D'ADRESSES CHIMIQUES
  申请人：UNIV MICHIGAN

  公开号：WO2005022362A2

  公开（公告）日：2005-03-10

  The present invention provides methods and compositions related to the fields of chemoinformatics, chemogenomics, drug discovery and development, and drug targeting. In particular, the present invention provides subcellular localization signals (e.g., chemical address tags) that influence (e.g., direct) subcellular and organelle level localization of associated compounds (e.g., drugs and small molecule therapeutics, radioactive species, dyes and imagining agents, proapoptotic agents, antibiotics, etc) in target cells and tissues. The compositions of the present invention modulate the pharmacological profiles of associated compounds by influencing the compound's accumulation, or exclusion, from subcellular loci such as mitochondria, endoplasmic reticulum, cytoplasm, vesicles, granules, nuclei and nucleoli and other subcellular organelles and compartments. The present invention also provides methods for identifying chemical address tags, predicting their targeting characteristics, and for rational designing chemical libraries comprising chemical address tags.