ethyl 3-bromo-4-(bromomethyl)benzoate | 113641-88-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 3-bromo-4-(bromomethyl)benzoate
• CAS: 113641-88-6
• 化学式: C₁₀H₁₀Br₂O₂
• 分子量: 321.996
• InChiKey: MCAHIXAOUIEVOC-UHFFFAOYSA-N

物化性质

• 沸点：
  351.9±32.0 °C(Predicted)
• 密度：
  1.699±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  ethyl 3-bromo-4-(bromomethyl)benzoate 在 四丁基溴化铵 、 sodium formate 、 铁粉 、 氯化铵 、 溶剂黄146 作用下， 以 四氢呋喃 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.5h， 生成 ethyl 3-bromo-4-((2-formamidophenoxy)methyl)benzoate
  参考文献：
  名称：

  Synthesis and structure–activity relationship of tricyclic carboxylic acids as novel anti-histamines

  摘要：

  A series of tricyclic carboxylic acids having 6-amino-pyrimidine-2,4(1H,3H)-dione with piperazino or homopiperazino moiety linked by propylene, were synthesized and evaluated for their affinity toward human histamine H(1) receptor and Caco-2 cell permeability. Selected compounds were further evaluated for their oral anti-histaminic activity in mice, bioavailability in rats, and their anti-inflammatory activity in mice OVA-induced biphasic cutaneous reaction model. Among the compounds tested, dibenzoxazepine carboxylic acid 13b showed both histamine H(1) receptor antagonistic activity and anti-inflammatory activity in vivo. In addition, 13b exhibited low affinity toward alpha(1) receptor and low occupancy of H(1) receptor in the brain. It is therefore, believed that 13b is a potential candidate for development as 3rd generation anti-histamine. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.03.003
• 作为产物：
  描述：

  4-甲基-3-硝基苯甲酸 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 过氧化氢苯甲酰 、 氢溴酸 、 tin(ll) chloride 、 copper(I) bromide 、 sodium nitrite 作用下， 以 四氯化碳 、 乙醇 、 苯 为溶剂， 反应 61.58h， 生成 ethyl 3-bromo-4-(bromomethyl)benzoate
  参考文献：
  名称：

  Synthesis and properties of an optically active helical bis-cobaltocenium ion

  摘要：

  The optically active helical bis-cobaltocenium salt 6 is synthesized, as are two related monocobaltocenium salts, 29 and 30. The structure of 6 is analyzed by X-ray diffraction, which shows that the metals are separated by 8.49 angstrom. Reducing 6 either electrochemically or with K(Hg) produces species that absorb near 920 nm, but the absorption is not an intervalence transition. It originates instead from isolated Co(II) centers. This is demonstrated by the reduction product of 29, which has only one cobalt, also absorbing at a similar wavelength (lambda(max) = 957 nm). The optical and ESR spectra imply that the unpaired electron in monoreduced 6 is largely localized on cobalt and that direduced 6 is essentially a Co(II)Co(II) diradical. The difference between two Co(III)/Co(II) reduction potentials of 6, 130 mV, is shown to be appropriate for a conjugated dimetallocene with metals so distant. Crystal data for 6: M = 1275.02; orthorhombic, space group P2(1)2(1)2(1); Z = 4; a = 11.560(4), b = 12.244(3), and c = 41.349(17) angstrom; V = 5852.5 angstrom3; R = 0.1137 for 4653 reflections having F(o) greater-than-or-equal-to nsigma(F(o)) (n = 7.5).

  DOI：

  10.1021/ja00061a019

文献信息

• A bodipy based hydroxylamine sensor
  作者：Adam C. Sedgwick、Robert S. L. Chapman、Jordan E. Gardiner、Lucy R. Peacock、Gyoungmi Kim、Juyoung Yoon、Steven D. Bull、Tony D. James

  DOI：10.1039/c7cc05872a

  日期：——

  With this research, we have developed a bodipy based system as the first “turn-on” fluorescence system for the detection hydroxylamine.

  通过这项研究，我们开发了一种基于Bodipy的系统，作为用于检测羟胺的首个“开启”荧光系统。
• Design, synthesis and biological evaluation of novel substituted benzoylguanidine derivatives as potent Na+/H+ exchanger inhibitors
  作者：Wen-Ting Xu、Ning Jin、Jing Xu、Yun-Gen Xu、Qiu-Juan Wang、Qi-Dong You

  DOI：10.1016/j.bmcl.2009.04.079

  日期：2009.6

  A novel series of substituted benzoylguanidine derivatives were designed and synthesized as potent NHE1 inhibitors. Most compounds can significantly inhibit NHE1-mediated platelet swelling in a concentration-dependent manner, among which compound 5f (IC50 = 3.60 nM) and 5l (IC50 = 4.48 nM) are 18 and 14 times respectively more potent than cariporide (IC50 = 65.0 nM). Furthermore, when tested in vivo

  设计并合成了一系列新颖的取代苯甲酰基胍衍生物作为有效的NHE1抑制剂。大多数化合物都可以以浓度依赖性的方式显着抑制NHE1介导的血小板肿胀，其中化合物5f（IC 50  = 3.60 nM）和5l（IC 50  = 4.48 nM）的效力分别比卡立哌利特（IC 50）高18倍和14倍 = 65.0 nM）。此外，当在体内和体外进行测试时，化合物5f对SD大鼠心肌缺血-再灌注损伤的保护作用优于cariporide，是有希望进一步研究的潜在先导化合物。
• [EN] INSECTICIDAL ARYLPYRROLINES<br/>[FR] ARYLPYRROLINES INSECTICIDÉS
  申请人：BAYER CROPSCIENCE AG

  公开号：WO2009097992A1

  公开（公告）日：2009-08-13

  The invention relates to novel arylpyrroline compounds of formula (I) which have excellent insecticidal activity and which can thus be used as insecticides.

  该发明涉及具有优异杀虫活性的新型芳基吡咯烯化合物（I）的公式，因此可用作杀虫剂。
• Inhibitors of adenosine monophosphate deaminase
  申请人：Gensia Sicor Inc.

  公开号：US05731432A1

  公开（公告）日：1998-03-24

  Novel diazepine derivatives which selectively inhibit adenosine monophosphate deaminase and methods of preparing these compounds are provided. These compounds are useful in treating certain conditions in vivo which may be ameliorated by increased local concentrations of adenosine.

  提供了一种选择性抑制腺苷酸单磷酸脱氨酶并制备这些化合物的方法的新型二氮杂环衍生物。这些化合物在治疗某些可以通过增加腺苷局部浓度来改善的体内疾病方面非常有用。
• INSECTICIDAL ARYLPYRROLINES
  申请人：Goergens Ulrich

  公开号：US20110003690A1

  公开（公告）日：2011-01-06

  The invention relates to novel arylpyrroline compounds of formula (I) which having excellent insecticidal activity and which can thus be used as an insecticide is provided.

  本发明涉及一种新型芳基吡咯烃化合物，其化学式为（I），具有优异的杀虫活性，因此可用作杀虫剂。