3-溴-4-硝基苯甲腈 | 102000-73-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-溴-4-硝基苯甲腈
• 英文名称: 3-bromo-4-nitrobenzonitrile
• CAS: 102000-73-7
• 化学式: C₇H₃BrN₂O₂
• 分子量: 227.017
• InChiKey: RNDBDEZITHKFEU-UHFFFAOYSA-N

物化性质

• 熔点：
  104-105 °C
• 沸点：
  300.0±25.0 °C(Predicted)
• 密度：
  1.81±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P310,P330,P361,P403+P233,P405,P501
• 危险品运输编号：
  3439
• 危险性描述：
  H301,H311,H331

反应信息

• 作为反应物：
  描述：

  3-溴-4-硝基苯甲腈 在 吡啶 、 platinum on activated charcoal 、 乙醇 、 水 、 碳酸氢钠 作用下， 生成 4-氨基-3-甲基氨基苯甲腈
  参考文献：
  名称：

  Bower et al., Journal of the Chemical Society, 1950, p. 3341,3343

  摘要：

  DOI：
• 作为产物：
  描述：

  3-溴-4-硝基苯胺 生成 3-溴-4-硝基苯甲腈
  参考文献：
  名称：

  Claus; Scheulen, Journal fur praktische Chemie (Leipzig 1954), 1891, vol. <2> 43, p. 204

  摘要：

  DOI：

文献信息

• [5,6]HETEROCYCLIC COMPOUND
  申请人：Daiichi Sankyo Company, Limited

  公开号：EP2565185A1

  公开（公告）日：2013-03-06

  Abstract: An object of the present invention is to provide a novel low molecular weight compound exhibiting an osteogenesis-promoting action. This object is achieved by a compound having the general formula (I) or a pharmacologically acceptable salt thereof. In the general formula (I), R1 and R2 represent hydrogen atoms, and the like; R3 represents a hydrogen atom, and the like; X, Y, and Z represent nitrogen atoms, and the like; A represents a phenylene group, and the like; n represents 1 or 2, and the like; and V and W represent oxygen atoms, and the like.

  摘要：本发明的目的是提供一种表现出促进骨生成作用的新型低分子量化合物。该目的通过具有通式（I）或其药理学可接受的盐的化合物实现。在通式（I）中，R1和R2代表氢原子等；R3代表氢原子等；X、Y和Z代表氮原子等；A代表苯基等；n代表1或2等；V和W代表氧原子等。
• TRICYCLIC HETEROCYCLIC COMPOUNDS AS STING ACTIVATORS
  申请人：Incyte Corporation

  公开号：US20190359608A1

  公开（公告）日：2019-11-28

  The present application provides tricyclic heterocyclic compounds that activate the STING pathway to produce interferons, which are useful in the treatment of various diseases including infectious diseases and cancer.

  本申请提供了激活STING通路以产生干扰素的三环杂环化合物，这些化合物在治疗包括传染病和癌症在内的各种疾病中很有用。
• Discovery of benzophosphadiazine drug candidate IDX375: A novel hepatitis C allosteric NS5B RdRp inhibitor
  作者：Jean-Laurent Paparin、Agnès Amador、Eric Badaroux、Stéphanie Bot、Catherine Caillet、Thierry Convard、Daniel Da Costa、David Dukhan、Ludovic Griffe、Jean-François Griffon、Massimiliano LaColla、Frédéric Leroy、Michel Liuzzi、Anna Giulia Loi、Joe McCarville、Valeria Mascia、Julien Milhau、Loredana Onidi、Claire Pierra、Rachid Rahali、Elodie Rosinosky、Efisio Sais、Maria Seifer、Dominique Surleraux、David Standring、Cyril B. Dousson

  DOI：10.1016/j.bmcl.2017.01.017

  日期：2017.6

  mammalian cells, and as a consequence is an attractive target for selective inhibition. This paper describes the discovery of a novel family of HCV NS5B non-nucleoside inhibitors inspired by the bioisosterism between sulfonamide and phosphonamide. Systematic structural optimization in this new series led to the identification of IDX375, a potent non-nucleoside inhibitor that is selective for genotypes

  丙型肝炎病毒 (HCV) NS5B RNA 依赖性 RNA 聚合酶 (RdRp) 在病毒复制中起核心作用。NS5B 在哺乳动物细胞中没有功能等效物，因此是一个有吸引力的选择性抑制靶标。本文描述了一种新的 HCV NS5B 非核苷抑制剂家族的发现，其灵感来自磺胺和膦酰胺之间的生物等排性。这个新系列的系统结构优化导致了 IDX375 的鉴定，这是一种对基因型 1a 和 1b 具有选择性的强效非核苷抑制剂。IDX375的结构和结合域通过X射线共结晶研究得到证实。
• [EN] 4-PHENYL-PYRIMIDO [4,5-B] INDOLE DERIVATIVES<br/>[FR] DERIVES 4-PHENYL-PYRIMIDO [4,5-B]INDOLES
  申请人：BAYER HEALTHCARE AG

  公开号：WO2004058764A1

  公开（公告）日：2004-07-15

  The present invention relates to 4-phenyl-pyrimido[4,5-b]indoles which are useful as an active ingredient of pharmaceutical preparations. The 4-phenyl-pyrimido[4,5-b]indoles of the present invention have MKK7 and MKK4 inhibitory activity, and can be used for the prophylaxis and treatment of diseases associated with MKK7 and MKK4 activity.Such diseases include, inflammatory and immunoregulatory disorders and diseases such as asthma, atopic dermatitis, rhinitis, allergic rhinitis, allergic diseases, COPD, septic shock, arthritis, joint diseases and myocardial injuries, as well as autoimmune pathologies such as rheumatoid arthritis, Grave's disease, and atherosclerosis as well as cancer.The compounds of the present invention are also useful for treatment of ischemia, myocardial injury, pulmonary hypertension, renal failure, Huntington's chorea and cardiac hypertrophy, as well as neurodegenerative disorders such as Parkinson's disease, Alzheimer's disease and focal ischemia.

  本发明涉及4-苯基-吡咯并[4,5-b]吲哚，它们可用作药物制剂的活性成分。本发明的4-苯基-吡咯并[4,5-b]吲哚具有MKK7和MKK4的抑制活性，可用于预防和治疗与MKK7和MKK4活性相关的疾病。这些疾病包括炎症和免疫调节紊乱疾病，如哮喘、特应性皮炎、鼻炎、过敏性鼻炎、过敏性疾病、慢性阻塞性肺病、脓毒性休克、关节炎、关节疾病和心肌损伤，以及风湿性关节炎、格氏病和动脉粥样硬化等自身免疫病理病变，还可用于缺血、心肌损伤、肺动脉高压、肾功能衰竭、亨廷顿舞蹈症和心脏肥大的治疗，以及帕金森病、阿尔茨海默病和局灶性缺血等神经退行性疾病。
• Dual SNAr reaction in activated ortho-halonitrobenzene: direct synthesis of substituted 1,2,3,4-tetrahydroquinoxalines, 2,3-dihydro-1,4-benzoxazines, and 1,4-benzodioxines
  作者：Mahesh S. Deshmukh、Biswajit Das、Nidhi Jain

  DOI：10.1039/c3ra44386h

  日期：——

  An unprecedented one-pot synthesis of substituted 1,2,3,4-tetrahydroquinoxalines, 2,3-dihydro-1,4-benzoxazines, and 1,4-benzodioxines from activated ortho-halonitrobenzenes has been accomplished by dual nucleophilic aromatic substitution (SNAr) of halogen followed by substitution of the nitro group by secondary diamines, secondary amino alcohols, and diols respectively.

  通过对氯取代的氮杂环合成，成功实现了一种前所未有的一锅法合成取代的1,2,3,4-四氢喹喱啉、2,3-二氢-1,4-苯并噁唑和1,4-苯并二恶烷，反应由双亲核芳香取代（SNAr）卤素开始，随后分别用二级胺、二级氨基醇和二醇替代硝基。