[Bz-4-NH₂Py]Br | 108722-47-0

• 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
• 英文名称: [Bz-4-NH₂Py]Br
• 英文别名: 1-Benzylpyridin-4-imine;hydrobromide；1-benzylpyridin-4-imine;hydrobromide
• CAS: 108722-47-0
• 化学式: Br*C₁₂H₁₃N₂
• 分子量: 265.153
• InChiKey: XZVFFHDGKOBBRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.39
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  29.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [Bz-4-NH₂Py]Br 在 potassium carbonate 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 反应 48.0h， 生成 2-benzyl-6,7,9-trichloro-5H-pyrrolo[3,2-c:4,5-c’]dipyridin-2-ium chloride
  参考文献：
  名称：

  [EN] INHIBITORS OF CGAS FOR TREATING AUTOINFLAMMATORY DISEASES AND CANCER METASTASIS
  [FR] INHIBITEURS DE CGAZ POUR LE TRAITEMENT DE MALADIES AUTO-INFLAMMATOIRES ET DE MÉTASTASES CANCÉREUSES

  摘要：

  三环氮杂环化合物被披露。这些化合物是人类cGAS在干扰素产生细胞类型中的抑制剂。因此，它们可用作治疗人类cGAS相关自身免疫疾病的治疗剂。

  公开号：

  WO2020186027A1
• 作为产物：
  描述：

  4-氨基吡啶 、 溴甲苯 以 乙腈 为溶剂， 反应 3.0h， 以93%的产率得到[Bz-4-NH₂Py]Br
  参考文献：
  名称：

  [EN] INHIBITORS OF CGAS FOR TREATING AUTOINFLAMMATORY DISEASES AND CANCER METASTASIS
  [FR] INHIBITEURS DE CGAZ POUR LE TRAITEMENT DE MALADIES AUTO-INFLAMMATOIRES ET DE MÉTASTASES CANCÉREUSES

  摘要：

  三环氮杂环化合物被披露。这些化合物是人类cGAS在干扰素产生细胞类型中的抑制剂。因此，它们可用作治疗人类cGAS相关自身免疫疾病的治疗剂。

  公开号：

  WO2020186027A1

文献信息

• 溴化锑酸盐新型发光材料、发光薄膜及其制备 方法
  申请人：华南农业大学

  公开号：CN112011331B

  公开（公告）日：2021-06-15

  本发明属于功能材料技术领域，具体涉及溴化锑酸盐新型发光材料，即五溴合锑酸苄基取代吡啶盐，为五溴合锑阴离子和苄基取代吡啶类阳离子组成的化合物，其制备方法包括以下步骤：（1）将一定量苄基溴和取代吡啶盐置于容器中，加入溶剂溶解，加热进行反应，再进行浓缩、干燥，得到油状物；（2）将一定量Sb2O3溶于氢溴酸中，再加入一定量步骤1所得油状物，加热进行反应，然后进行过滤，将所得滤液浓缩得到晶体，即得，并可进一步采用静电纺丝工艺制备发光薄膜。本发明溴化锑酸盐新型发光材料及发光薄膜在365nm紫外光照射下展示出良好的橙红色荧光效果，是性能优异的光学材料。本发明制备方法操作简便、产率高，节约成本，应用范围广，利于工业化推广。
• Syntheses, Crystal Structures and Antibacterial Properties of <i>Bis</i>(1-benzyl-4′-R-pyridinium)tetrabromocuprate(II) [R = NH₂ or N(CH₃)₂]
  作者：Yuan Zheng、Dong-Dong Zhou、Lin-Liang Yu、Song Han、Le-Min Yang、Xiao-Ping Liu、Jia-Rong Zhou、Chun-Lin Ni

  DOI：10.1080/15533174.2011.609853

  日期：2012.2.1

  Two tetrabromocuprate(II) salts with benzyl substituted pyridinium, [Bz-4-NH2Py]2[CuBr4] (1) and [Bz-4-N(CH3)2Py]2- [CuBr4] (2) ([Bz-4-NH2Py]+ = (1-benzyl-4′-aminopyridinium), [Bz-4-N(CH3)2Py]+ = 1-benzyl-4′-dimethylaminopyridinium) were crystallized from methanol and diluted in HBr solution. Compound 1 crystallizes in the orthorhombic Pna21, with 2 in the monoclinic P21/n. Two salts are composed of

  两种具有苄基取代吡啶鎓的四溴铜盐（II）盐[Bz-4-NH 2 Py] 2 [CuBr 4 ]（1）和[Bz-4-N（CH 3）2 Py] 2- [CuBr 4 ]（2 ）（[Bz-4-NH 2 Py] + =（1-苄基-4'-氨基吡啶鎓，[Bz-4-N（CH 3）2 Py] + = 1-苄基-4'-二甲基氨基吡啶鎓）结晶用甲醇稀释并用HBr溶液稀释。化合物在斜方晶系结晶1 P NA2 1，2在单斜晶P 2 1 / N。两种盐由一个四面体[CuBr4 ] 2-阴离子和两个曲折的[Bz-4-NH 2 Py] + / [Bz-4-N（CH 3）2 Py] +阳离子。1中的[CuBr 4 ] 2−阴离子形成直链，而CH··π，CH··Br，CH···N弱氢键和π···π相互作用的结合导致形成具有1和2的3D网络结构。这两种盐对大肠杆菌和金黄色葡萄球菌显示出良好的抗菌活性。
• [EN] AROMATIC RING COMPOUND AND USE THEREOF<br/>[FR] COMPOSÉ CYCLIQUE AROMATIQUE ET SON UTILISATION<br/>[ZH] 一种芳香环类化合物及其用途
  申请人：[en]NANJING SHIJIANG MEDICINE TECHNOLOGY CO., LTD;[zh]南京施江医药科技有限公司

  公开号：WO2023186126A1

  公开（公告）日：2023-10-05

  涉及一种芳香环类化合物及其用途。具体地，提供一种式I化合物、或其光学异构体、或其外消旋体、或其溶剂化物、或其药学上可接受的盐、或其氘代化合物。所述的化合物对线粒体膜通透性转换孔低表达、无表达、低活性或无活性、肽基脯氨酰异构酶F低表达、无表达、低活性或无活性、NNMT基因低表达或未表达、DNA甲基化酶高表达、UHRF1高表达、NNMT基因核苷酸位点甲基化水平高、和/或NNMT基因区DNA CpG位点甲基化水平高的肿瘤具有显著优异的治疗效果。
• Structural, vibrational and optical properties of an organic–inorganic hybrid crystal of benzyl 4-aminopyridinium tetrabromocadmate(II) based on DFT calculations
  作者：Zhi-Hao Gan、Nan Ni、Jin-Ying Liang、Cai-Hong Liu、Wen-Xu Zheng、Le-Min Yang、Jia-Rong Zhou

  DOI：10.1016/j.poly.2018.11.008

  日期：2019.1

  An organicinorganic hybrid crystal, [Bz-4-NH2Py](2)[CdBr4](1) (Bz-4-NH2Py = 1-benzyl-4'-aminopyridinium), was grown successfully by slow evaporation solution growth method at room temperature and characterized. In tetrachlorocadmate(II) dianion, the Cd-II ion is coordinated by four Br atoms in a close to tetrahedral geometry. The crystal packing is stabilized by C-HBr hydrogen bonds between [Bz-4-NH2Py](+) cations and [CdBr4](2-) anion forming a three-dimensional network. Powder XRD diffraction study confirms the crystalline nature of the title compound. Thermal stability and the gaseous products of decomposition at 362 degrees C were examined by TG-DTA-MS technique. The Fourier transform infrared (FT-IR) and Raman spectra were recorded and analyzed with the aid of DFT calculations in order to make a suitable assignment of the observed bands. UVVis spectral analysis was used to determine the band gap energy, and the nonlinear optical (NLO) effect of the compound was predicted using DFT. Further, the title compound exhibits strong fluorescence emission at 394, 329 and 467 nm in the solid at room temperature. (C) 2018 Elsevier Ltd. All rights reserved.
• Ion-pair charge transfer complexes with M…H-bonding interactions: Syntheses, crystal structures, electronic spectra and DFT calculations
  作者：Wen-Bo Pei、Jian-Lan Liu、Jian-Sheng Wu、Xiao-Ming Ren、Da-Wei Gu、Lin-Jiang Shen、Qing-Jin Meng

  DOI：10.1016/j.molstruc.2008.07.030

  日期：2009.1

  Three new ion-pair complexes, consisting of 1-benzyl-4-aminopyridinium with [M(mnt)(2)](2-) where mnt(2-) = maleonitriledithiolate and M = Ni2+, Pd2+ or Pt2+ for complexes 1-3, have been synthesized and structurally characterized. X-ray single crystal studies revealed that three complexes are isostructural and crystallize in monoclinic space group C2/c, and there exist weak H-bonding interactions between -NH2 groups of cation and -CN group of anion as well as weak M center dot center dot center dot H-bonding interactions between anions and cations. The calculations of charge density distribution disclosed that the M center dot center dot center dot H-bonding interaction in crystals of 1-3 is mainly attributed to static electric interactions. Two types of H-bonding interactions lead to the formation of two-dimensional sheet structure which is parallel to the crystallographic bc-plane in the crystals of 1-3. A near-IR absorbance appears in the UV-vis-NIR spectra of 1 and 3, respectively, while does not come out in the spectra of 2. (C) 2008 Elsevier B.V. All rights reserved.