1-bromo-3-(4-bromobutoxy)benzene | 1044501-90-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-bromo-3-(4-bromobutoxy)benzene
• CAS: 1044501-90-7
• 化学式: C₁₀H₁₂Br₂O
• 分子量: 308.013
• InChiKey: BENFOTJKDKCWJV-UHFFFAOYSA-N

物化性质

• 沸点：
  335.0±22.0 °C(Predicted)
• 密度：
  1.601±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-bromo-3-(4-bromobutoxy)benzene 在 potassium carbonate 、 三乙胺 、 potassium iodide 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 (4-(3-bromophenoxy)butyl)(3-nitrobenzyl)carbamic acid tert-butyl ester
  参考文献：
  名称：

  WO2024088189A1

  摘要：

  公开号：
• 作为产物：
  描述：

  1,4-二溴丁烷 、 间溴苯酚 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 0.5h， 生成 1-bromo-3-(4-bromobutoxy)benzene
  参考文献：
  名称：

  Evaluation of novel aryloxyalkyl derivatives of imidazole and 1,2,4-triazole as heme oxygenase-1 (HO-1) inhibitors and their antitumor properties

  摘要：

  A novel series of aryloxyalkyl derivatives of imidazole and 1,2,4-triazole, 17-31, was designed and synthesized as inhibitors of heme oxygenase-1 (HO-1) and heme oxygenase-2 (HO-2). Some of these compounds were found to be good inhibitors of HO-1, in particular those carrying an imidazole moiety as azolyl group and a 3-bromo or 4-iodophenyl as aryl moiety. The most potent compounds 6 and 30 were selected and studied for their antitumor properties in a model of LAMA-84 R cell line overexpressing HO-1 and resistant to imatinib mesylate (IM), a tyrosine-kinase inhibitor used in the treatment of multiple types of cancer, most notably Philadelphia Chromosome positive (Ph+) Chronic Myelogenous Leukemia (CML). Results show that both 6 and 30 sensitized LAMA-84 R cell line to antitumor properties of IM. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.06.040

文献信息

• [EN] BIPHENYL COMPOUNDS, PREPARATION METHOD THEREFOR AND MEDICAL USE THEREOF<br/>[FR] COMPOSÉS DE BIPHÉNYLE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR UTILISATION MÉDICALE<br/>[ZH] 联苯类化合物及其制备方法和医药用途
  申请人：UNIV CHINA PHARMA

  公开号：WO2021043116A1

  公开（公告）日：2021-03-11

  本发明公开了联苯类化合物及其制备方法和医药用途，该联苯类化合物结构如式(I)或式(II)所示，本发明的联苯类化合物或其药学上可接受的盐、互变异构体、内消旋体、外消旋体、立体异构体、代谢产物、代谢前体、前药或溶剂化物是PD-L1抑制剂，对PD-1和PD-L1蛋白-蛋白相互作用具有显著的抑制作用，因而可应用于制备PD-L1抑制剂，并应用于制备预防或治疗肿瘤、自身免疫性疾病、器官移植排斥、感染性疾病和炎症性疾病的免疫调节剂类药物；
• Discovery of highly potent novel antifungal azoles by structure-based rational design
  作者：Wenya Wang、Chunquan Sheng、Xiaoying Che、Haitao Ji、Yongbing Cao、Zhenyuan Miao、Jianzhong Yao、Wannian Zhang

  DOI：10.1016/j.bmcl.2009.07.144

  日期：2009.10

  On the basis of the active site of lanosterol 14 alpha-demethylase from Candida albicans (CACYP51), a series of new azoles were designed and synthesized. All the new azoles show excellent in vitro activity against most of the tested pathogenic fungi, which represent a class of promising leads for the development of novel antifungal agents. The MIC80 value of compounds 8c, 8i and 8n against C. albicans is 0.001 mu g/mL, indicating that these compounds are more potent than fluconazole, itraconazole and voriconazole. Flexible molecular docking was used to analyze the structure-activity relationships (SARs) of the compounds. The designed compounds interact with CACYP51 through hydrophobic, van der Waals and hydrogen-bonding interactions. (C) 2009 Published by Elsevier Ltd.