3-溴-4-叔丁基苯甲酸 | 38473-89-1

• 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: 3-溴-4-叔丁基苯甲酸
• 英文名称: 3-bromo-4-(tert-butyl)benzoic acid
• 英文别名: 3-Bromo-4-tert-butylbenzoic acid
• CAS: 38473-89-1
• 化学式: C₁₁H₁₃BrO₂
• 分子量: 257.127
• InChiKey: SHBYNNKZVBDWRW-UHFFFAOYSA-N

物化性质

• 熔点：
  176.5 °C
• 沸点：
  327.7±35.0 °C(Predicted)
• 密度：
  1.391±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  3-溴-4-叔丁基苯甲酸 在 氢氧化钾 、 lithium aluminium tetrahydride 、 重铬酸吡啶 、 Cu₂Br₂-Me₂S 、 硫酸 、 叔丁基锂 、 氧气 、 一水合肼 作用下， 以 乙醚 、 二氯甲烷 、 二乙二醇 为溶剂， 反应 14.17h， 生成 4-叔丁基甲苯
  参考文献：
  名称：

  Hambley, Trevor W.; Sternhell, Sever; Tansey, Charles W., Australian Journal of Chemistry, 1990, vol. 43, # 5, p. 807 - 814

  摘要：

  DOI：
• 作为产物：
  描述：

  对叔丁基苯甲酸 在 溴 、 硝酸 、 silver nitrate 、 溶剂黄146 作用下， 以 水 为溶剂， 生成 3-溴-4-叔丁基苯甲酸
  参考文献：
  名称：

  [EN] PHENYL-SULFAMOYL.BENZOYC ACIDS AS ERAP1 MODULATORS
  [FR] ACIDES PHÉNYLSULFAMOYLBENZOÏQUES EN TANT QUE MODULATEURS D'ERAP1

  摘要：

  本发明涉及一种具有式(I)的化合物，或其药学上可接受的盐或水合物，其中：基团X-Y为-NHSO2-或-SO2NH-；Z为单环芳基或杂环芳基，每个基团可选择地由一种或多种从烷基、环烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R1为H或烷基；R2从COOH和四唑基团中选择；R3从H、C和烷基中选择；R4从H和卤素中选择；R5从H、烷基、卤代烷基、SO2-烷基、Cl、烷氧基、OH、CN、羟基烷基、烷基硫、杂环芳基、环烷基、杂环烷基和卤代烷氧基中选择；R6为H；R7从H、CN、卤代烷基、卤素、SO2-烷基、SO2NR12R13、杂环芳基、CONR10R11和烷基中选择，其中所述的杂环芳基可选择地由一种或多种从烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R8从H、烷基、卤代烷基和卤素中选择；R9为H、烷基或卤素；R10和R11各自独立地为H或烷基；R12和R13各自独立地为H或烷基。本发明的进一步方面涉及这些化合物在免疫肿瘤学领域及相关应用中的用途。本发明的另一个方面涉及式(la)和(lb)的化合物。

  公开号：

  WO2020225569A1

文献信息

• [EN] ACYL BICYCLIX DERIVATIVES OF PYRROL<br/>[FR] DERIVES ACYLE BICYCLIQUES DE PYRROL
  申请人：GLAXO GROUP LTD

  公开号：WO2003097646A1

  公开（公告）日：2003-11-27

  The invention relates to anti-viral agents of Formula (I); wherein: RA represents OR1, NR1R2, or R1 wherein R1 and R2 independently represent hydrogen, C1-6alkyl, aryl, heteroaryl, arylalkyl or heteroarylalkyl; or R1 and R2 together with the nitrogen atom to which they are attached form a 5 or 6 membered saturated cyclic group; RB represents C(O)R3 wherein R3 represents aryl or heteroaryl; RC represents C1-6alkyl, aryl, heteroaryl or heterocyclyl; RD represents hydrogen and RE represents hydrogen, OR4 or SR4, or RD and RE together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group; when RE is hydrogen, OR4 or SR4, RG and RH are both hydrogen; when RD and RE together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group, RG represents hydrogen and RH represents hydrogen, OR4 or SR4, or RG and RH together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group; R4 represents hydrogen, C1-6alkyl or aryl; when RD and RE together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group, and RG and RH are both hydrogen or RG and RH together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group, then RF represents O, S, NR5 or CR6R7, otherwise RF represents CR6R7; R5 represents hydrogen, C1-6alkyl, arylalkyl or aryl;R6 and R7 independently represent hydrogen, C1-6alkyl, arylalkyl or heteroarylalkyl;RJ represents hydrogen, C1-6alkyl, heterocyclylalkyl, arylalkyl or heteroarylalkyl; and salts, solvates and enantiomers thereof;provided that when RA is OR1 then R1 is other than tert-butyl, for use in medical therapy. A process for the preparation of compounds of Formula (I) and methods of using them in HCV treatment are provided.

  该发明涉及式(I)的抗病毒剂；其中：RA代表OR1，NR1R2或R1，其中R1和R2独立地代表氢，C1-6烷基，芳基，杂环芳基，芳基烷基或杂环芳基；或者R1和R2与它们连接的氮原子一起形成5或6成员饱和环状基团；RB代表C(O)R3，其中R3代表芳基或杂环芳基；RC代表C1-6烷基，芳基，杂环芳基或杂环烷基；RD代表氢，RE代表氢，OR4或SR4，或者RD和RE与它们连接的碳原子一起形成羰基团或硫代羰基团；当RE为氢，OR4或SR4时，RG和RH都是氢；当RD和RE与它们连接的碳原子一起形成羰基团或硫代羰基团时，RG代表氢，RH代表氢，OR4或SR4，或者RG和RH与它们连接的碳原子一起形成羰基团或硫代羰基团；R4代表氢，C1-6烷基或芳基；当RD和RE与它们连接的碳原子一起形成羰基团或硫代羰基团，且RG和RH都是氢或RG和RH与它们连接的碳原子一起形成羰基团或硫代羰基团时，RF代表O，S，NR5或CR6R7，否则RF代表CR6R7；R5代表氢，C1-6烷基，芳基烷基或芳基；R6和R7独立地代表氢，C1-6烷基，芳基烷基或杂环芳基烷基；RJ代表氢，C1-6烷基，杂环烷基，芳基烷基或杂环芳基烷基；以及其盐，溶剂合物和对映体；但是当RA为OR1时，R1不是叔丁基，用于医疗治疗。提供了一种制备式(I)化合物的方法以及在HCV治疗中使用它们的方法。
• [EN] PHENYL-SULFAMOYL.BENZOYC ACIDS AS ERAP1 MODULATORS<br/>[FR] ACIDES PHÉNYLSULFAMOYLBENZOÏQUES EN TANT QUE MODULATEURS D'ERAP1
  申请人：GREY WOLF THERAPEUTICS LTD

  公开号：WO2020225569A1

  公开（公告）日：2020-11-12

  The present invention relates to a compound of formula (I), or a pharmaceutically acceptable salt or hydrate thereof, wherein: the group X-Y is -NHSO2- or -SO2NH-; Z is a monocyclic aryl or heteroaryl group, each of which is optionally substituted by one ormore substituents selected from alkyl, cycloalkyl, halo, alkoxy, CN, haloalkyl and OH; R1 is H or alkyl; R2 is selected from COOH and a tetrazolyl group; R3 is selected from H, C land alkyl; R4 is selected from H and halo; R5 is selected from H, alkyl, haloalkyl, SO2-alkyl,Cl, alkoxy, OH, CN, hydroxyalkyl, alkylthio, heteroaryl, cycloalkyl, heterocycloalkyl andhaloalkoxy; R6 is H; R7 is selected from H, CN, haloalkyl, halo, SO2-alkyl,SO2NR12R13, heteroaryl, CONR10R11 and alkyl, wherein said heteroaryl group is optionallysubstituted by one or more substituents selected from alkyl, halo, alkoxy, CN, haloalkyl and OH; R8 is selected from H, alkyl, haloalkyl and halo; and R9 is H, alkyl or halo; R10 and R11 are each independently H or alkyl; and R12 and R13 are each independently H or alkyl. Further aspects of the invention relate to such compounds for use in the field of immuno- oncology and related applications. Another aspect of the invention relates to compounds of formulae (la) and (lb).

  本发明涉及一种具有式(I)的化合物，或其药学上可接受的盐或水合物，其中：基团X-Y为-NHSO2-或-SO2NH-；Z为单环芳基或杂环芳基，每个基团可选择地由一种或多种从烷基、环烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R1为H或烷基；R2从COOH和四唑基团中选择；R3从H、C和烷基中选择；R4从H和卤素中选择；R5从H、烷基、卤代烷基、SO2-烷基、Cl、烷氧基、OH、CN、羟基烷基、烷基硫、杂环芳基、环烷基、杂环烷基和卤代烷氧基中选择；R6为H；R7从H、CN、卤代烷基、卤素、SO2-烷基、SO2NR12R13、杂环芳基、CONR10R11和烷基中选择，其中所述的杂环芳基可选择地由一种或多种从烷基、卤素、烷氧基、CN、卤代烷基和羟基中选择的取代基取代；R8从H、烷基、卤代烷基和卤素中选择；R9为H、烷基或卤素；R10和R11各自独立地为H或烷基；R12和R13各自独立地为H或烷基。本发明的进一步方面涉及这些化合物在免疫肿瘤学领域及相关应用中的用途。本发明的另一个方面涉及式(la)和(lb)的化合物。
• Fluorine Radiolabelling Process
  申请人：Gouveneur Veronique

  公开号：US20130190529A1

  公开（公告）日：2013-07-25

  The invention relates to a process for producing a process for producing an 18 F-labelled compound, the process comprising treating a compound of formula (I) wherein EDG is an electron-donating group selected from —OH, —OR 4 , —NHR 5 and —NR 55 R 5 ; R 1 , R 2 , X 1 and X 2 are as defined herein; and R 3 is selected from H, X 3 and X 4 , wherein X 3 is a monodentate cleavable surrogate group, and X 4 is a bidentate cleavable surrogate group which is bonded (a) to said X 1 or X 2 and (b) to the ring carbon atom para to EDG; with [ 18 F]fluoride in the presence of an oxidant, thereby producing, when R 3 in the compound of formula (I) is H, an 18 F-labelled compound of formula (II), wherein EDG is as defined above and R 1 , R 2 , X 1 and X 2 are as defined herein; or thereby producing, when R 3 in the compound of formula (I) is said monodentate cleavable surrogate group X 3 , a compound of formula (IIa), wherein EDG′ is O, NR 5 , —NR 55 R 5 or [OR 4 ] + , and wherein R 4 , R 5 , R 55 , R 1 , R 2 , X 1 , X 2 and X 3 are as defined herein; or thereby producing, when R 3 in the compound of formula (I) is said bidentate cleavable surrogate group X 4 , a compound of formula (IIc) or a compound of formula (IId), wherein EDG′ is O, NR 5 , —NR 55 R 5 or [OR 4 ] + , and wherein R 4 , R 5 , R 55 , R 1 , R 2 , X 1 , X 2 and X 4 are as defined herein

  该发明涉及一种用于制备18F标记化合物的过程，该过程包括处理以下结构的化合物（I）：其中EDG是从—OH、—OR4、—NHR5和—NR55R5中选择的电子给体基团；R1、R2、X1和X2如本文所定义；以及R3从H、X3和X4中选择，其中X3是一种可单齿解离替代基团，而X4是一种双齿可解离替代基团，它与EDG对位的环碳原子上键合（a）到所述的X1或X2，（b）到EDG的对位环碳原子；在氧化剂存在下用[18F]氟化物处理，从而产生当化合物（I）中的R3为H时，化合物（II）的18F标记化合物，其中EDG如上所定义，而R1、R2、X1和X2如本文所定义；或者从而产生当化合物（I）中的R3为所述的可单齿解离替代基团X3时，化合物（IIa），其中EDG'为O、NR5、—NR55R5或[OR4]+，而R4、R5、R55、R1、R2、X1、X2和X3如本文所定义；或者从而产生当化合物（I）中的R3为所述的双齿可解离替代基团X4时，化合物（IIc）或化合物（IId），其中EDG'为O、NR5、—NR55R5或[OR4]+，而R4、R5、R55、R1、R2、X1、X2和X4如本文所定义。
• [EN] 1-ACYL-PYRROLIDINE DERIVATIVES FOR THE TREATMENT OF VIRAL INFECTIONS<br/>[FR] DERIVES DE 1-ACYL-PYRROLIDINE DESTINES AU TRAITEMENT D'INFECTIONS VIRALES
  申请人：GLAXO GROUP LTD

  公开号：WO2004037818A1

  公开（公告）日：2004-05-06

  Anti-viral agents of Formula (I) wherein: A represents hydroxy; D represents aryl or heteroaryl; E represents hydrogen, C1-6alkyl, aryl, heteroaryl or heterocyclyl; G represents hydrogen or optionally substituted C1-6alkyl; J represents C1-6alkyl, heterocyclylalkyl, arylalkyl or heteroarylalkyl;and salts, solvates and esters thereof; provided that when A is esterified to form -OR where R is selected from straight or branched chain alkyl, aralkyl, aryloxyalkyl, or aryl, then R is other than tert-butyl;processes for their preparation, pharmaceutical compositions comprising them, and methods of using them in HCV treatment are provided.

  化学式（I）的抗病毒剂其中：A代表羟基；D代表芳基或杂芳基；E代表氢、C1-6烷基、芳基、杂芳基或杂环烷基；G代表氢或可选择地取代的C1-6烷基；J代表C1-6烷基、杂环烷基烷基、芳基烷基或杂芳基烷基；及其盐、溶剂合物和酯；提供它们的制备方法、包含它们的药物组合物以及在丙型肝炎病毒治疗中使用它们的方法。
• [EN] 5-THIAZOLE SUBSTITUTED 2-PYRROLIDINE-CARBOXYLIC ACIDS<br/>[FR] ACIDES 2-PYRROLIDINE-CARBOXYLIQUES A SUBSTITUTION 5-THIAZOLE
  申请人：GLAXO GROUP LTD

  公开号：WO2004060889A1

  公开（公告）日：2004-07-22

  Anti-viral agents of Formula (1a) wherein: RA represents hydroxy; RB represents 4-tert-butylbenzoyl further substituted in the meta-position by halo or C1-3alkoxy; RC represents 2-thiazolyl, 5-methylthiazol-2-yl, or 4-thiazolyl; RD represents methyl; X represents isobutyl; and salts, solvates and esters thereof; provided that when RA is esterified to form -OR where R is selected from straight or branched chain alkyl, arakyl, aryloxyalkyl, or aryl, then R is other than tert-butyl; processes for their preparation and their use in HCV treatment are provided.

  化学式（1a）的抗病毒药剂，其中：RA代表羟基；RB代表4-叔丁基苯甲酰基，进一步在间位被卤素或C1-3烷氧基取代；RC代表2-噻唑基，5-甲基噻唑-2-基，或4-噻唑基；RD代表甲基；X代表异丁基；以及它们的盐、溶剂合物和酯；前提是当RA酯化形成-OR，其中R选自直链或支链烷基、芳基、芳氧基烷基或芳基时，R不是叔丁基；提供了它们的制备方法以及在HCV治疗中的应用。