5-甲酰基-2-(三氟甲基磺酰氧基)苯甲酸甲酯 | 173251-53-1

• 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: 5-甲酰基-2-(三氟甲基磺酰氧基)苯甲酸甲酯
• 英文名称: methyl 5-formyl-2-{[(trifluoromethyl)sulfonyl]oxy}benzoate
• 英文别名: methyl 2-trifluoromethylsulfonyloxy-5-formylbenzoate；5-formyl-2-trifluoromethanesulfonyloxy-benzoic acid methyl ester；methyl 5-formyl-2-(trifluoromethylsulfonyloxy)benzoate
• CAS: 173251-53-1
• 化学式: C₁₀H₇F₃O₆S
• 分子量: 312.223
• InChiKey: XRDBDOSLGBMGMF-UHFFFAOYSA-N

物化性质

• 沸点：
  402.6±45.0 °C(Predicted)
• 密度：
  1.557±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  95.1
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  5-甲酰基-2-(三氟甲基磺酰氧基)苯甲酸甲酯 在 四(三苯基膦)钯 sodium chlorite 、 potassium phosphate 、 sodium dihydrogenphosphate 、 2-甲基-2-丁烯 、 草酰氯 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 乙腈 、 叔丁醇 为溶剂， 反应 17.0h， 生成 4'-[(isobutylamino)carbonyl]-2'-(methoxycarbonyl)biphenyl-2-carboxylic acid
  参考文献：
  名称：

  Potent and selective TF/FVIIa inhibitors containing a neutral P1 ligand

  摘要：

  Inhibition of tissue factor/factor VIIa complex (TF/FVIIa) is an attractive strategy for antithrombotic therapies. We began with an investigation of a non-amidine TF/FVIIa inhibitor based on a modification of amidine compound 1. Optimization of the substituents on the P1 phenyl portion of the compound 1 led to a neutral or less basic alternative for the 4-amidinophenyl moiety. By further optimization of the substituents on the central phenyl ring, a highly potent and selective TF/FVIIa inhibitor 17d was discovered. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.08.010
• 作为产物：
  描述：

  5-甲酰水杨酸 在 2,6-二甲基吡啶 、 硫酸 作用下， 以 二氯甲烷 为溶剂， 反应 29.0h， 生成 5-甲酰基-2-(三氟甲基磺酰氧基)苯甲酸甲酯
  参考文献：
  名称：

  An efficient synthesis of 2-(3-(4-amidinophenylcarbamoyl)naphthalen-2-yl)-5-((2,2-methylpropyl)carbamoyl)benzoic acid: a factor VIIa inhibitor discovered by the Ono Pharmaceutical Company

  摘要：

  A small molecule factor VIIa inhibitor has recently been reported by the Ono Pharmaceutical Company. Herein, we outline an efficient and convergent, synthetic route that relies upon a palladium-catalyzed Stille coupling reaction as a key step for the synthesis of the inhibitor. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)01016-9

文献信息

• FIVE-MEMBERED HETEROCYCLIC COMPOUNDS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP1541564A1

  公开（公告）日：2005-06-15

  The present invention provides a compound represented by the formula: wherein R1 is an optionally substituted 5-membered heterocyclic group; X, Y and V are the same or different and each is a bond, an oxygen atom, a sulfur atom and the like; Q is a divalent hydrocarbon group having 1 to 20 carbon atoms; ring A is an aromatic ring optionally further having 1 to 3 substituents; Z is -(CH2)n-Z1- or -Z1-(CH2)n- (n is an integer of 0 to 8, Z1 is a bond, an oxygen atom, a sulfur atom and the like); ring B is a nitrogen-containing heterocycle optionally further having 1 to 3 substituents; W is a bond or a divalent hydrocarbon group having 1 to 20 carbon atoms; R2 is a hydrogen atom, a cyano group, -PO(OR9)(OR10) (R9 and R10 are the same or different and each is a hydrogen atom or an optionally substituted hydrocarbon group, and R9 and R10 are optionally bonded to form an optionally substituted ring) and the like, or a salt thereof, which has a superior adipose tissue weight decreasing action, a hypoglycemic action and a hypolipidemic action, and which is useful as an agent for the prophylaxis or treatment of obesity, diabetes mellitus, hyperlipidemia, impaired glucose tolerance, hypertension and the like.

  本发明提供了一种由以下式表示的化合物： 其中R1是可选择地取代的5-成员杂环基团；X、Y和V相同或不同，每个都是键，氧原子，硫原子等；Q是具有1到20个碳原子的二价碳氢基团；环A是一个芳香环，可选择地进一步具有1到3个取代基；Z是-(CH2)n-Z1-或-Z1-(CH2)n-（n是0到8的整数，Z1是键，氧原子，硫原子等）；环B是一个含氮杂环，可选择地进一步具有1到3个取代基；W是键或具有1到20个碳原子的二价碳氢基团；R2是氢原子，氰基，-PO(OR9)(OR10)（R9和R10相同或不同，每个是氢原子或可选择地取代的碳氢基团，R9和R10可选择地结合形成可选择地取代的环）等，或其盐，具有优越的减少脂肪组织重量的作用，降糖作用和降脂作用，并且作为预防或治疗肥胖症，糖尿病，高脂血症，糖耐量受损，高血压等的药剂是有用的。
• Fused tricyclic compounds as inhibitors of 17beta-hydroxysteroid dehydrogenase 3
  申请人：Fink E. Brian

  公开号：US20050250753A1

  公开（公告）日：2005-11-10

  Fused tricyclic compounds, methods of using such compounds in the treatment of hormone sensitive diseases such as prostate cancer, and pharmaceutical compositions containing such compounds.

  融合三环化合物，使用这种化合物治疗激素敏感性疾病如前列腺癌的方法，以及含有这种化合物的药物组合物。
• APOPTOSIS-INDUCING AGENTS FOR THE TREATMENT OF CANCER AND IMMUNE AND AUTOIMMUNE DISEASES
  申请人：Bruncko Milan

  公开号：US20100160322A1

  公开（公告）日：2010-06-24

  Disclosed are compounds which inhibit the activity of anti-apoptotic Bcl-2 proteins, compositions containing the compounds and methods of treating diseases during which is expressed anti-apoptotic Bcl-2 protein.

  揭示了抑制抗凋亡Bcl-2蛋白活性的化合物，含有这些化合物的组合物以及治疗在其中表达抗凋亡Bcl-2蛋白的疾病的方法。
• Five-membered heterocyclic compounds
  申请人：Momose Yu

  公开号：US20060135578A1

  公开（公告）日：2006-06-22

  The present invention provides a compound represented by the formula: wherein R 1 is an optionally substituted 5-membered heterocyclic group; X, Y and V are the same or different and each is a bond, an oxygen atom, a sulfur atom and the like; Q is a divalent hydrocarbon group having 1 to 20 carbon atoms; ring A is an aromatic ring optionally further having 1 to 3 substituents; Z is —(CH 2 ) n -Z 1 - or -Z 1 -(CH 2 ) n — (n is an integer of 0 to 8, Z 1 is a bond, an oxygen atom, a sulfur atom and the like); ring B is a nitrogen-containing heterocycle optionally further having 1 to 3 substituents; W is a bond or a divalent hydrocarbon group having 1 to 20 carbon atoms; R 2 is a hydrogen atom, a cyano group, —PO(OR 9 )(OR 10 ) (R 9 and R 10 are the same or different and each is a hydrogen atom or an optionally substituted hydrocarbon group, and R 9 and R 10 are optionally bonded to form an optionally substituted ring) and the like, or a salt thereof, which has a superior adipose tissue weight decreasing action, a hypoglycemic action and a hypolipidemic action, and which is useful as an agent for the prophylaxis or treatment of obesity, diabetes mellitus, hyperlipidemia, impaired glucose tolerance, hypertension and the like.

  本发明提供一种化合物，其化学式表示为：其中，R1为可选取的取代的5-成员杂环基；X、Y和V相同或不同，每个都是键，氧原子，硫原子等；Q为具有1到20个碳原子的二价碳氢基团；环A为芳香环，可选地进一步具有1到3个取代基；Z为—(CH2)n-Z1-或-Z1-(CH2)n—（n为0到8的整数，Z1为键，氧原子，硫原子等）；环B为含氮杂环，可选地进一步具有1到3个取代基；W为键或具有1到20个碳原子的二价碳氢基团；R2为氢原子，氰基，—PO(OR9)(OR10)（R9和R10相同或不同，每个都是氢原子或可选取的取代的碳氢基团，R9和R10可选择性地结合形成可选取的取代环）等，或其盐，具有优异的减轻脂肪组织重量、降血糖和降血脂作用，可用作预防或治疗肥胖症、糖尿病、高脂血症、糖耐量受损、高血压等的药剂。
• Fused tricyclic compounds as inhibitors of 17β-hydroxysteroid dehydrogenase 3
  申请人：Bristol-Myers Squibb Company

  公开号：US07417040B2

  公开（公告）日：2008-08-26

  Disclosed are fused tricyclic compounds of the following formula I, or an enantiomer, diastereomer, tautomer or pharmaceutically acceptable salt thereof. The disclosed compounds are useful as inhibitors of 17β-hydroxysteriod dehydrogenase 3 (17βHSD3). Also disclosed are methods of using such compounds in the treatment of hormone sensitive diseases such as prostate cancer and pharmaceutical compositions comprising such compounds.

  本发明涉及以下式I的熔合三环化合物，或其对映体、顺反异构体、互变异构体或药学上可接受的盐。所述化合物可用作17β-羟类固醇脱氢酶3（17βHSD3）的抑制剂。本发明还涉及使用这些化合物治疗荷尔蒙敏感性疾病，如前列腺癌的方法和包含这些化合物的制药组合物。