3-苄氧基-4-溴苯甲酸 | 17054-27-2

• 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-苄氧基-4-溴苯甲酸
• 英文名称: 4-bromo-3-benzyoxybenzoic acid
• 英文别名: 4-bromo-3-benzyloxybenzoic acid；3-Benzyloxy-4-brombenzoesaeure；3-(benzyloxy)-4-bromobenzoic acid；4-bromo-3-phenylmethoxybenzoic acid
• CAS: 17054-27-2
• 化学式: C₁₄H₁₁BrO₃
• 分子量: 307.144
• InChiKey: KZTGRPMLINNFLJ-UHFFFAOYSA-N

物化性质

• 熔点：
  198-201
• 沸点：
  441.5±35.0 °C(Predicted)
• 密度：
  1.514±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2918990090
• 危险性防范说明：
  P501,P270,P264,P280,P302+P352,P337+P313,P305+P351+P338,P362+P364,P332+P313,P301+P312+P330
• 危险性描述：
  H302,H315,H319

反应信息

• 作为反应物：
  描述：

  3-苄氧基-4-溴苯甲酸 在 正丁基锂 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 43.0h， 生成 4-tert-butyloxycarbonyl-2-benzyloxybenzoic acid
  参考文献：
  名称：

  Synthesis and Protein Kinase Inhibitory Activity of Balanol Analogues with Modified Benzophenone Subunits

  摘要：

  A series of analogues of the protein kinase C (PKC) inhibitory natural product balanol which bear modified benzophenone subunits are described. The analogues were designed with the goal of uncovering structure - activity features that could be used in the development of PKC inhibitors with a reduced polar character compared to balanol itself. The results of these studies suggest that most of the benzophenone features found in the natural product are important for obtaining potent PKC inhibitory compounds. However, several modifications were found to lead to selective inhibitors of the related enzyme protein kinase A (PKA), and several specific modifications to the polar structural elements of the benzophenone were found to provide potent PKC inhibitors. In particular, it was found that replacement of the benzophenone carboxylate with bioisosteric equivalents could lead to potent analogues. Further, a tolerance for lipophilic substituents on the terminal benzophenone ring was uncovered. These results are discussed in light of recently available structural information for PKA.

  DOI：

  10.1021/jm020018f
• 作为产物：
  描述：

  3-羟基-4-溴苯甲酸 在 sodium hydroxide 、 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 76.0h， 生成 3-苄氧基-4-溴苯甲酸
  参考文献：
  名称：

  Synthesis and Protein Kinase Inhibitory Activity of Balanol Analogues with Modified Benzophenone Subunits

  摘要：

  A series of analogues of the protein kinase C (PKC) inhibitory natural product balanol which bear modified benzophenone subunits are described. The analogues were designed with the goal of uncovering structure - activity features that could be used in the development of PKC inhibitors with a reduced polar character compared to balanol itself. The results of these studies suggest that most of the benzophenone features found in the natural product are important for obtaining potent PKC inhibitory compounds. However, several modifications were found to lead to selective inhibitors of the related enzyme protein kinase A (PKA), and several specific modifications to the polar structural elements of the benzophenone were found to provide potent PKC inhibitors. In particular, it was found that replacement of the benzophenone carboxylate with bioisosteric equivalents could lead to potent analogues. Further, a tolerance for lipophilic substituents on the terminal benzophenone ring was uncovered. These results are discussed in light of recently available structural information for PKA.

  DOI：

  10.1021/jm020018f

文献信息

• 2,3,4,5-TETRAHYDRO-1H-1,5-BENZODIAZEPINE DERIVATIVE AND MEDICINAL COMPOSITION
  申请人：Wakamoto Pharmaceutical Co., Ltd.

  公开号：EP1820799A1

  公开（公告）日：2007-08-22

  The present invention has its object to provide a 2,3,4,5-tetrahydro-1H-1,5-benzodiazepine derivative represented with the Formula (1) , or the pharmaceutically acceptable salt, which is effective as a therapeutic and prophylactic agent for diabetes, diabetic nephropathy, or glomerulosclerosis.

  本发明的目的是提供一种用化学式（1）表示的2,3,4,5-四氢-1H-1,5-苯二氮䓬衍生物，或其药学上可接受的盐，作为治疗和预防糖尿病、糖尿病肾病或肾小球硬化的药剂。
• BTK INHIBITORS
  申请人：KIM RONALD M.

  公开号：US20140206681A1

  公开（公告）日：2014-07-24

  The present invention provides Bruton's Tyrosine Kinase (Btk) inhibitor compounds according to Formula I or a pharmaceutically acceptable salt thereof or to pharmaceutical compositions comprising these compounds and to their use in therapy. In particular, the present invention relates to the use of Btk inhibitor compounds in the treatment of Btk mediated disorders.

  本发明提供了根据式I提供的Bruton's酪氨酸激酶（Btk）抑制剂化合物，或其药学上可接受的盐，或包含这些化合物的药物组合物，并且用于治疗的使用。具体地，本发明涉及在治疗Btk介导的疾病中使用Btk抑制剂化合物。
• [EN] BTK INHIBITORS<br/>[FR] INHIBITEURS DE BTK
  申请人：MERCK SHARP & DOHME

  公开号：WO2014114185A1

  公开（公告）日：2014-07-31

  The present invention provides Bruton's Tyrosine Kinase (Btk) inhibitor compounds according to Formula I or a pharmaceutically acceptable salt thereof or to pharmaceutical compositions comprising these compounds and to their use in therapy. In particular, the present invention relates to the use of Btk inhibitor compounds in the treatment of Btk mediated disorders.

  本发明提供了根据式I或其药学上可接受的盐制备的Bruton's酪氨酸激酶（Btk）抑制剂化合物，或包含这些化合物的药物组合物，并且提供了这些化合物在治疗中的应用。具体而言，本发明涉及在治疗Btk介导的疾病中使用Btk抑制剂化合物。
• [EN] INDOLE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF OSTEOPOROSIS AMONGST OTHER APPLICATIONS<br/>[FR] DERIVES DE L'INDOLE ET LEUR UTILISATION POUR TRAITER L'OSTEOPOROSE ET D'AUTRES PATHOLOGIES
  申请人：SMITHKLINE BEECHAM SPA

  公开号：WO2001002388A1

  公开（公告）日：2001-01-11

  A compound of formula (I) or a salt thereof, or a solvate thereof, wherein: R1 and R2 each independently represents C1-6alkoxy or halo; R3 and R4 each independently represents hydrogen, C1-6alkoxy, arylC1-6alkoxy, hydroxy, carboxyC1-6alkoxy, hydroxyC1-6alkoxy, dihydroxyC1-6alkoxy, mono- and di-(C1-6alkyl)aminoC1-6alkoxy or aminoC1-6alkoxy, and R5 represents -NRsRt wherein Rs and Rt each independently represent hydrogen, unsubstituted or substituted C1-6alkyl, or unsubstituted or substituted heterocyclyl, a process for the preparation of such a compound, a pharmaceutical composition containing such a compound and the use of the compound or composition in medicine. Particular indole compounds are selective for mammalian osteoclasts, acting to selectively inhibit their bone resorbing activity. These compounds are therefore considered to be particularly useful for the treatment and/or prophylaxis of diseases associated with loss of bone mass, such as osteoporosis and related osteopenic diseases, Paget's disease, hyperparathyroidism and related diseases. These compounds are also considered to possess antitumour activity, antiviral activity (for example against Semliki Forest, Vesicular Stomatitis, Newcastle Disease, Influenza A and B, HIV viruses), antiulcer activity (for example the compounds may be useful for the treatment of chronic gastritis and peptic ulcer induced by Helicobacter pylori) immunosuppressant activity, antilipidemic activity, antiatherosclerotic activity and to be useful for the treatment of AIDS and Alzheimer's disease. Furthermore, these compounds are also considered useful in inhibiting angiogenesis i.e. the formation of new blood vessels which is observed in various types of pathological conditions (angiogenic diseases) such as rheumatoid arthritis, diabetic retinopathy, psoriasis and solid tumours.

  化合物(I)的公式或其盐或溶剂化物，其中：R1和R2各自独立地表示C1-6烷氧基或卤素；R3和R4各自独立地表示氢、C1-6烷氧基、芳基C1-6烷氧基、羟基、羧基C1-6烷氧基、羟基C1-6烷氧基、二羟基C1-6烷氧基、单烷基和双烷基(C1-6)氨基C1-6烷氧基或氨基C1-6烷氧基，R5表示-NRsRt，其中Rs和Rt各自独立地表示氢、未取代或取代的C1-6烷基或未取代或取代的杂环基，制备此类化合物的方法，包含这种化合物的制药组合物以及该化合物或组合物在医学上的用途。特定的吲哚化合物对哺乳动物骨吸收细胞具有选择性，能够选择性地抑制它们的骨吸收活性。因此，这些化合物被认为特别适用于治疗和/或预防与骨量丢失相关的疾病，例如骨质疏松症和相关的骨质疏松症、帕吉特病、甲状旁腺功能亢进症和相关疾病。这些化合物也被认为具有抗肿瘤活性、抗病毒活性（例如对森林脑炎、口蹄疫、新城疫、甲型和乙型流感病毒、HIV病毒等），抗溃疡活性（例如这些化合物可用于治疗由幽门螺杆菌引起的慢性胃炎和消化性溃疡），免疫抑制活性、降脂活性、抗动脉粥样硬化活性，并可用于治疗艾滋病和阿尔茨海默病。此外，这些化合物还被认为在抑制血管生成（即在各种病理情况下观察到的新血管形成）方面具有用途，例如类风湿性关节炎、糖尿病性视网膜病变、牛皮癣和实体瘤等血管生成性疾病。
• Indole derivatives and their use for the treatment of osteoporosis amongst other applications
  申请人：——

  公开号：US20040235930A1

  公开（公告）日：2004-11-25

  A compound of formula (I) or a salt thereof, or a solvate thereof, wherein: R 1 and R 2 each independently represents C 1-6 alkoxy or halo; R 3 and R 4 each independently represents hydrogen, C 1-6 alkoxy, arylC 1-6 alkoxy, hydroxy, carboxyC 1-6 alkoxy, hydroxyC 1-6 alkoxy, dihydroxyC 1-6 alkoxy, mono- and di-(C 1-6 alkyl)aminoC 1-6 alkoxy or aminoC 1-6 alkoxy, and R 5 represents —NR s R t wherein R s and R t each independently represent hydrogen, unsubstituted or substituted C 1-6 alkyl, or unsubstituted or substituted heterocyclyl, a process for the preparation of such a compound, a pharmaceutical composition containing such a compound and the use of the compound or composition in medicine. Particular indole compounds are selective for mammalian osteoclasts, acting to selectively inhibit their bone resorbing activity. These compounds are therefore considered to be particularly useful for the treatment and/or prophylaxis of diseases associated with loss of bone mass, such as osteoporosis and related osteopenic diseases, Paget's disease, hyperparathyroidism and related diseases. These compounds are also considered to possess antitumour activity, antiviral activity (for example against Semliki Forest, Vesicular Stomatitis, Newcastle Disease, Influenza A and B, HIV viruses), antiulcer activity (for example the compounds may be useful for the treatment of chronic gastritis and peptic ulcer induced by Helicobacter pylori ), immunosuppressant activity, antilipidemic activity, antiatherosclerotic activity and to be useful for the treatment of AIDS and Alzheimer's disease. Furthermore, these compounds are also considered useful in inhibiting angiogenesis, i.e., the formation of new blood vessels which is observed in various types of pathological conditions (angiogenic diseases) such as rheumatoid arthritis, diabetic retinopathy, psoriasis and solid tumours.

  化合物公式（I）或其盐或其溶剂化物，其中：R1和R2各自独立表示C1-6烷氧基或卤素基；R3和R4各自独立表示氢、C1-6烷氧基、芳基C1-6烷氧基、羟基、羧基C1-6烷氧基、羟基C1-6烷氧基、二羟基C1-6烷氧基、单-和双-(C1-6烷基)氨基C1-6烷氧基或氨基C1-6烷氧基，R5表示-NRsRt，其中Rs和Rt各自独立表示氢、未取代或取代C1-6烷基或未取代或取代杂环基，制备此类化合物的方法，含有此类化合物的制药组合物以及该化合物或组合物在医学上的应用。特定的吲哚化合物对哺乳动物破骨细胞选择性作用，具有选择性地抑制它们的骨吸收活性。因此，认为这些化合物特别适用于治疗和/或预防与骨量丢失相关的疾病，如骨质疏松症和相关的骨质疏松病、帕吉特病、甲状旁腺功能亢进症和相关疾病。认为这些化合物还具有抗肿瘤活性、抗病毒活性（例如对森林脑炎、口疮病毒、新城疫、甲型和乙型流感病毒、HIV病毒等），抗溃疡活性（例如这些化合物可以用于治疗由幽门螺杆菌引起的慢性胃炎和消化性溃疡），免疫抑制活性、抗脂质血症活性、抗动脉粥样硬化活性，并且对治疗艾滋病和阿尔茨海默病有用。此外，认为这些化合物还有抑制血管生成的作用，即在各种病理情况下（血管生成性疾病），如类风湿性关节炎、糖尿病视网膜病变、银屑病和实体瘤中观察到的新血管形成。