3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-吡啶 | 1032358-02-3

• 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: 3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-吡啶
• 英文名称: 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• CAS: 1032358-02-3
• 化学式: C₁₃H₂₀BNO₂
• mdl: MFCD10566506
• 分子量: 233.118
• InChiKey: PLCYEDJFSPVVLL-UHFFFAOYSA-N

物化性质

• 沸点：
  343.6±42.0 °C(Predicted)
• 密度：
  1.01±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.52
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.615
• 拓扑面积：
  31.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险类别码：
  R41
• 海关编码：
  2934999090
• 包装等级：
  III
• 危险类别：
  8,6.1
• 危险性防范说明：
  P280,P301+P310,P330,P305+P351+P338,P310
• 危险品运输编号：
  2923
• 危险性描述：
  H301,H318

反应信息

• 作为反应物：
  描述：

  3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-吡啶 在 四(三苯基膦)钯 、 sodium hydride 、 caesium carbonate 、 乙硫醇 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-[(3,5-dimethyl)pyridin-4-yl]-2,6-[(2,9-dioxa)decan-1,10-diyle]phenol
  参考文献：
  名称：

  Syntheses of four new pyridinium phenolates with caged phenolate functionalities as chromophores for quadratic optics

  摘要：

  Semi-empirical calculations as well as our preliminary studies indicate an increase of the nonlinear response of pyridinium phenolates with the raise of their interplanar angle. Unfortunately, the tendency of previously synthesized zwitterionic compounds to form aggregates prevents their use in electrooptical devices. In order to understand the process of aggregation and to circumvent it, the syntheses of new pyridinium phenolates bearing alkyl chains of various length, caging the phenolate functionality, have been achieved and are described herein. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.10.115
• 作为产物：
  描述：

  4-溴吡啶 在 正丁基锂 、 magnesium sulfate 作用下， 以 乙醚 、 环己烷 、 甲苯 为溶剂， 反应 2.25h， 生成 3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-吡啶
  参考文献：
  名称：

  Syntheses of four new pyridinium phenolates with caged phenolate functionalities as chromophores for quadratic optics

  摘要：

  Semi-empirical calculations as well as our preliminary studies indicate an increase of the nonlinear response of pyridinium phenolates with the raise of their interplanar angle. Unfortunately, the tendency of previously synthesized zwitterionic compounds to form aggregates prevents their use in electrooptical devices. In order to understand the process of aggregation and to circumvent it, the syntheses of new pyridinium phenolates bearing alkyl chains of various length, caging the phenolate functionality, have been achieved and are described herein. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.10.115

文献信息

• [EN] 6 - ALKYNYL PYRIDINES AS SMAC MIMETICS<br/>[FR] 6-ALCYNYLE PYRIDINES UTILISÉES COMME MIMÉTIQUES DE SMAC
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013127729A1

  公开（公告）日：2013-09-06

  This invention relates to 6-alkynyl-pyridines of general formula (I) their use as SMAC mimetics, pharmaceutical compositions containing them, and their use as a medicaments for the treatment and/or prevention of diseases characterized by excessive or abnormal cell proliferation and associated conditions such as cancer. The groups R1 to R5 have the meanings given in the claims and in the specification.

  这项发明涉及一般式(I)的6-炔基吡啶，它们作为SMAC模拟物的用途，含有它们的药物组合物，以及它们作为治疗和/或预防由细胞过度或异常增殖引起的疾病及相关症状（如癌症）的药物的用途。基团R1到R5的含义如索赔和说明书中所述。
• 5-Alkynyl Pyridine
  申请人：REISER Ulrich

  公开号：US20130225567A1

  公开（公告）日：2013-08-29

  5-alkynyl-pyridine of general formula (I) their use as SMAC mimetics, pharmaceutical compositions containing them, and their use as a medicaments for the treatment and/or prevention of diseases characterized by excessive or abnormal cell proliferation and associated conditions such as cancer. The groups R 1 to R 5 have the meanings given in the claims and in the specification.

  通用式（I）的5-炔基吡啶 它们作为SMAC模拟物的用途，含有它们的药物组合物，以及它们作为治疗和/或预防由细胞过度或异常增殖引起的疾病及相关症状（如癌症）的药物的用途。 R组 1 至R组 5 的含义如索赔和说明书中所述。
• [EN] TETRAHYDROPYRIDO-PYRIDINE AND TETRAHYDROPYRIDO-PYRIMIDINE COMPOUNDS AND USE THEREOF AS C5A RECEPTOR MODULATORS<br/>[FR] COMPOSÉS DE TÉTRAHYDROPYRIDOPYRIDINE ET TÉTRAHYDROPYRIDOPYRIMIDINE ET UTILISATION DE CEUX-CI EN TANT QUE MODULATEURS DE RÉCEPTEUR C5A
  申请人：NOVARTIS AG

  公开号：WO2013016197A1

  公开（公告）日：2013-01-31

  The present invention provides a compound of formula I: (I) a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了一种化合物I的化合物：(I)本发明的化合物的制备方法及其治疗用途。本发明还提供了一种药理活性剂的组合和药物组合物。
• Synthesis and high negative solvatochromism of two new twisted pyridinium phenolate betaine dyes
  作者：Mathieu Berthelot、Patrice Jacques、Naouël Achour、Didier Le Nouën、Cécile Joyeux、Hélène Chaumeil

  DOI：10.1016/j.molliq.2022.118668

  日期：2022.4

  Two new twisted pyridinium phenolates betaine dyes bearing phenyl or iso-propyl groups anchored at ortho positions of the phenolate function were synthesised. Their solvatochromism was investigated in detail. The results underscored the moderate protection provided by the two new substituents introduced, towards hydrogen bonding with hydroxylic solvents and highlight the true negative solvatochromism

  合成了两种新的扭曲的吡啶酚酸盐甜菜碱染料，它们带有锚定在酚酯官能团邻位的苯基或异丙基。详细研究了他们的溶剂变色。结果强调了引入的两种新取代基对与羟基溶剂的氢键提供的适度保护，并突出了衍生物的真正负溶剂变色性，接近 Reichardt 甜菜碱 30。
• [2+2] Halogen-bonded boxes employing azobenzenes
  作者：Esther Nieland、Thomas Topornicki、Tom Kunde、Bernd M. Schmidt

  DOI：10.1039/c9cc03061a

  日期：——

  Herein, we report the synthesis and crystal structures of three [2+2] supramolecular boxes assembled by halogen bonding.

  在此，我们报告了三个[2+2]超分子盒子的合成和晶体结构，这些盒子是通过卤素键组装而成的。