3-溴-4-(三氟甲基)苯甲醛 | 372120-55-3

• 物质功能分类: 有机原料 - 醛类化合物
• 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-(三氟甲基)苯甲醛
• 英文名称: 3-bromo-4-(trifluoromethyl)benzaldehyde
• CAS: 372120-55-3
• 化学式: C₈H₄BrF₃O
• 分子量: 253.018
• InChiKey: MWYYNBYTVFKXSD-UHFFFAOYSA-N

物化性质

• 沸点：
  244.6±40.0 °C(Predicted)
• 密度：
  1.677±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2913000090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

反应信息

• 作为反应物：
  描述：

  3-溴-4-(三氟甲基)苯甲醛 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 一水合肼 、 三乙胺 作用下， 以 乙醇 、 1,2-二氯乙烷 为溶剂， 反应 77.0h， 生成 t-butyl 4-(3-(hydrazinecarbonyl)-4-(trifluoromethyl)benzyl)piperazine-1-carboxylate
  参考文献：
  名称：

  [EN] PYRAZOLE MAGL INHIBITORS
  [FR] INHIBITEURS PYRAZOLE DE MAGL

  摘要：

  本文提供了吡唑化合物和包含该化合物的药物组合物。这些化合物和组合物可用作单酰基甘油酶（MAGL）的调节剂。此外，这些化合物和组合物可用于治疗疼痛。

  公开号：

  WO2018217805A1
• 作为产物：
  描述：

  4-三氟甲基苯甲酸 在 palladium on activated charcoal 硼烷四氢呋喃络合物 、 硫酸 、 氢气 、 硝酸 、 sodium nitrite 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 56.0h， 生成 3-溴-4-(三氟甲基)苯甲醛
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationships of a Novel Series of 2,3,5,6,7,9-Hexahydrothieno[3,2-b]quinolin-8(4H)-one 1,1-Dioxide K_ATP Channel Openers:  Discovery of (−)-(9S)-9-(3-Bromo-4-fluorophenyl)-2,3,5,6,7,9- hexahydrothieno[3,2-b]quinolin-8(4H)-one 1,1-Dioxide (A-278637), a Potent K_ATP Opener That Selectively Inhibits Spontaneous Bladder Contractions

  摘要：

  Structure-activity relationships were investigated on a novel series of sulfonyldihydropyridine-containing K-ATP openers. Ring sizes, absolute stereochemistry, and aromatic substitution were evaluated for K-ATP activity in guinea pig bladder cells using a fluorescence-based membrane potential assay and in a pig bladder strip assay. The inhibition of spontaneous bladder contractions in vitro was also examined for a select group of compounds. All compounds studied showed greater potency to inhibit spontaneous bladder contractions relative to their potencies to inhibit contractions elicited by electrical stimulation. In an anesthetized pig model of myogenic bladder overactivity, compound 14 and (-)-cromakalim 1 were found to inhibit spontaneous bladder contractions in vivo at plasma concentrations lower than those that affected hemodynamic parameters. Compound 14 showed approximately 5-fold greater selectivity than I in vivo and supports the concept that bladder-selective K-ATP channel openers may have utility in the treatment of overactive bladder.

  DOI：

  10.1021/jm030356w

文献信息

• [EN] PHTHALAZINE DERIVATIVES AS INHIBITORS OF PARP1, PARP2 AND/OR TUBULIN USEFUL FOR THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS DE PHTALAZINE UTILES EN TANT QU'INHIBITEURS DE PARP1, PARP2 ET/OU DE TUBULINE DANS LE TRAITEMENT DU CANCER
  申请人：UNIV CALIFORNIA

  公开号：WO2017223516A1

  公开（公告）日：2017-12-28

  The application relates to phthalazine derivatives of formula (I) which are inhibitors of PARP1, PARP2 and/or tubulin and thus useful for the treatment of cancer. Also disclosed are pharmaceutical formulations containing such compounds, as well as combinations of these compounds with at least one additional therapeutic agent.

  该应用涉及公式（I）的邻苯二氮杂环衍生物，它们是PARP1、PARP2和/或微管的抑制剂，因此对于癌症的治疗是有用的。还披露了含有这些化合物的药物配方，以及这些化合物与至少一种额外治疗剂的组合。
• 小分子PD-1/PD-L1抑制剂、其与PD-L1抗体的药物组合物及其应用
  申请人：上海再极医药科技有限公司

  公开号：CN111714628A

  公开（公告）日：2020-09-29

  本发明公开了一种小分子PD‑1/PD‑L1抑制剂、其与PD‑L1抗体的药物组合物及其应用。其中，该小分子PD‑1/PD‑L1抑制剂例如通式(I)所示的芳香乙烯或芳香乙基类衍生物，其可以用于治疗癌症。
• [EN] PYRAZOLE COMPOUNDS AND METHODS OF MAKING AND USING SAME<br/>[FR] COMPOSÉS DE PYRAZOLE, PROCÉDÉS DE PRODUCTION ET UTILISATION
  申请人：ABIDE THERAPEUTICS INC

  公开号：WO2017087854A1

  公开（公告）日：2017-05-26

  Provided herein are pyrazole compounds and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful as modulators of MAGL and/or ABHD6. Furthermore, the subject compounds and compositions are useful for the treatment of, for example, pain.

  本文提供了吡唑化合物和包含该化合物的药物组合物。所述化合物和组合物可用作 MAGL 和/或 ABHD6 的调节剂。此外，所述化合物和组合物可用于治疗例如疼痛等疾病。
• Pyrano, piperidino, and thiopyrano compounds and methods of use
  申请人：Abbott Laboratories

  公开号：US06642222B2

  公开（公告）日：2003-11-04

  The present invention provides novel compounds of formula I which may be useful in hyperpolarizing cell membranes, opening potassium channels, relaxing smooth muscle cells, and inhibiting bladder contractions.

  本发明提供了一种公式I的新化合物，可能在超极化细胞膜、打开钾通道、放松平滑肌细胞和抑制膀胱收缩方面有用。
• NOVEL ANILINE DERIVATIVE, PHARMACEUTICAL COMPOSITION CONTAINING SAME, AND USE THEREOF
  申请人：KISSEI PHARMACEUTICAL CO., LTD.

  公开号：US20160362368A1

  公开（公告）日：2016-12-15

  [Problem] The present invention provides a novel compound having an S 1 P 1 receptor antagonistic activity. [Solution] The present invention provides a compound represented by the general formula (I): (in the formula, R 1 , R 2 and R 3 are each a hydrogen atom, a halogen atom, a C 1-6 alkyl group, a halo C 1-6 alkyl group or the like, R 4 is a C 1-6 alkyl group or the like, R 5 is a C 1-6 alkyl group or the like, R 6 is a C 1-6 alkyl group or the like, R 7 is a hydrogen atom, a halogen atom, a C 1-6 alkyl group or the like, R 8 is a halogen atom, a C 1-6 alkyl group, a halo C 1-6 alkyl group, a C 1-6 alkoxy group or the like, and R 9 is a hydrogen atom or a C 1-6 alkyl group.) or a pharmaceutically acceptable salt thereof, a pharmaceutical compositions containing same, and use thereof. The compounds of the present invention have an excellent S1P 1 receptor antagonistic activity and therefore are useful as an agent for the treatment or prevention of autoimmune diseases and the like.

  本发明提供一种具有S1P1受体拮抗活性的新型化合物。本发明提供一种由通式（I）表示的化合物：（在该式中，R1、R2和R3分别为氢原子、卤原子、C1-6烷基、卤代C1-6烷基或类似物，R4为C1-6烷基或类似物，R5为C1-6烷基或类似物，R6为C1-6烷基或类似物，R7为氢原子、卤原子、C1-6烷基或类似物，R8为卤原子、C1-6烷基、卤代C1-6烷基、C1-6甲氧基或类似物，R9为氢原子或C1-6烷基）或其药学上可接受的盐，含有该化合物的药物组合物以及其用途。本发明的化合物具有优异的S1P1受体拮抗活性，因此可用作治疗或预防自身免疫疾病等的药物。