3-氟-4-甲烷磺酰基苯甲醛 | 254878-95-0

• 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-氟-4-甲烷磺酰基苯甲醛
• 英文名称: 3-fluoro-4-(methylsulfonyl)benzaldehyde
• 英文别名: 3-fluoro-4-methylsulfonylbenzaldehyde
• CAS: 254878-95-0
• 化学式: C₈H₇FO₃S
• mdl: MFCD11846869
• 分子量: 202.206
• InChiKey: ATFKDQOGYYWXIY-UHFFFAOYSA-N

物化性质

• 沸点：
  374.8±42.0 °C(Predicted)
• 密度：
  1.374±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  59.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 储存条件：
  2-8°C，惰性气体

反应信息

• 作为反应物：
  描述：

  3-氟-4-甲烷磺酰基苯甲醛 在 ammonium acetate 、 溴 、 铁粉 、 溶剂黄146 作用下， 以 1,4-二氧六环 、 乙醇 为溶剂， 反应 0.17h， 生成 N-[5-(3-氟-4-甲基磺酰基苯基)-4-甲基-1,3-噻唑-2-基]乙酰胺
  参考文献：
  名称：

  Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway

  摘要：

  Using a parallel synthesis approach to target a non-conserved region of the PI3K catalytic domain a pan-PI3K inhibitor 1 was elaborated to provide alpha, delta and gamma isoform selective Class I PI3K inhibitors 21, 24, 26 and 27. The compounds had good cellular activity and were selective against protein kinases and other members of the PI3K superfamily including mTOR and DNA-PK. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.042
• 作为产物：
  描述：

  3,4-二氟苯甲醛 在 sodium methansulfinate 作用下， 以 二甲基亚砜 为溶剂， 反应 3.0h， 以80%的产率得到3-氟-4-甲烷磺酰基苯甲醛
  参考文献：
  名称：

  Development of a Practical Route for the Manufacture of N-[5-(3-Imidazol-1-yl-4-methanesulfonyl-phenyl)-4-methyl-thiazol-2-yl]acetamide

  摘要：

  An efficient synthesis of a potent candidate in our respiratory program is described. The synthesis based on a key Darzens condensation-alpha,beta-epoxide rearrangement circumvented the toxicity and safety issues encountered in the original synthesis route. Subsequent functionalization and formation of an heterocyclic moiety is presented with a particular emphasis on the practicality, robustness, and streamlining of the process.

  DOI：

  10.1021/op700222r

文献信息

• Substituted Indoles
  申请人：AbbVie Inc.

  公开号：US20170174688A1

  公开（公告）日：2017-06-22

  The invention provides for compounds of formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions mediated and modulated by SUV420H1. Also provided are pharmaceutical compositions comprised of one or more compounds of formula (I).

  该发明提供了以下式（I）的化合物 其中R 1 ，R 2 ，R 3 ，R 4 ，R 5 和R 6 具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物在治疗由SUV420H1介导和调节的疾病和症状中作为药剂是有用的。还提供了由一个或多个式（I）化合物组成的药物组合物。
• [EN] NOVEL PRODRUGS AND METHODS OF USE THEREOF<br/>[FR] NOUVEAUX PROMÉDICAMENTS ET LEURS MÉTHODES D'UTILISATION
  申请人：AUCKLAND UNISERVICES LTD

  公开号：WO2014031012A1

  公开（公告）日：2014-02-27

  The invention relates to compounds of use as targeted cytotoxic agents and methods of use thereof. In particular, the invention relates to prodrugs that are substantially resistant to human AKR1C3 enzyme metabolism, methods of cell ablation using said compounds and methods of treatment of cancer and other hyperproliferative disorders using said compounds.

  该发明涉及用作靶向细胞毒性剂的化合物以及其使用方法。具体而言，该发明涉及对人类AKR1C3酶代谢具有相当抵抗力的前药，使用该化合物的细胞消融方法以及使用该化合物的癌症和其他过度增殖疾病的治疗方法。
• Diaminopyrimidine derivatives as growth hormone secrectgogue receptor (GHS-R) antagonists
  申请人：Kosogof Christi

  公开号：US20050171131A1

  公开（公告）日：2005-08-04

  The present invention is related to compounds of formula (I), or a therapeutically suitable salt or prodrug thereof, the preparation of the compounds, compositions containing the compounds and the use of the compounds in the prevention or treatment of disorders regulated by the action of ghrelin receptor, including Prader-Willi syndrome, eating disorder, weight gain, weight-loss maintainance following diet and exercise, obesity, and disorders associated with obesity such as noninsulin dependent diabetes mellitus.

  本发明涉及式(I)的化合物，或其治疗上适用的盐或前药，所述化合物的制备，含有所述化合物的组合物以及在预防或治疗由胃泌素受体调节的疾病中使用所述化合物，包括普拉德-威利综合征、进食障碍、体重增加、饮食和锻炼后体重减轻维持、肥胖，以及与肥胖相关的疾病，如非胰岛素依赖型糖尿病。
• [EN] 5-PHENYLTHIAZOLE DERIVATIVES AND USE AS PI3 KINASE INHIBITORS<br/>[FR] DERIVES DU 5-PHENYLTHIAZOL ET LEURS UTILISATIONS COMME INHIBITEURS DE LA PI3 KINASE
  申请人：NOVARTIS AG

  公开号：WO2003072557A1

  公开（公告）日：2003-09-04

  Compounds of Formula I in free or salt form, wherein R1,R2,R3,R4, and R5, have the meanings as indicated in the specification, are useful for treating diseases mediated by phosphatidylinositol 3-kinase. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

  式I中的化合物以自由或盐形式存在，其中R1、R2、R3、R4和R5的含义如规范中所示，适用于治疗由磷脂酰肌醇3-激酶介导的疾病。还描述了含有这些化合物的药物组合物以及制备这些化合物的过程。
• Substituted &bgr; diketones and their use
  申请人：Orion Corporation

  公开号：US06201027B1

  公开（公告）日：2001-03-13

  The invention relates to the compounds of formula I: wherein one of X1 and X2 is MeSO2 and the other one is hydrogen or halogen and X3 is hydrogen or halogen. These compounds have been found to be useful in the prevention and the treatment of respiratory diseases, especially asthma, ARDS (Acute Respiratory Distress Syndrome), COPD (chronic obstructive pulmonary diseases), allergic rhinitis and related inflammatory conditions. More specifically, the invention relates to the use of said compound in the prevention and the treatment of asthma in steroid-resistant patients. The invention also relates to pharmaceutical formulations used in the treatment of said diseases.

  该发明涉及式I的化合物：其中X1和X2中的一个是MeSO2，另一个是氢或卤素，X3是氢或卤素。已发现这些化合物在预防和治疗呼吸道疾病，特别是哮喘、ARDS（急性呼吸窘迫综合征）、COPD（慢性阻塞性肺疾病）、过敏性鼻炎和相关炎症症状方面具有用途。更具体地，该发明涉及在类固醇耐药患者中预防和治疗哮喘的所述化合物的使用。该发明还涉及用于治疗上述疾病的药物配方。