5-溴-2,4-二甲氧基苯甲酸甲酯 | 39503-51-0

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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-溴-2,4-二甲氧基苯甲酸甲酯
• 中文别名: 2-甲基-5-溴苯胺
• 英文名称: 2,4-Dimethoxy-5-bromobenzoic acid methyl ester
• 英文别名: methyl 5-bromo-2,4-dimethoxybenzoate；methyl 5-bromo-2,4-dimethoxy-benzoate；5-bromo-2,4-dimethoxy-benzoic acid methyl ester；5-Brom-2,4-dimethoxy-benzoesaeure-methylester；5-bromo-2,4-dimethoxybenzoic acid methyl ester；5-Brom-2,4-dimethoxybenzoesaeuremethylester
• CAS: 39503-51-0
• 化学式: C₁₀H₁₁BrO₄
• 分子量: 275.099
• InChiKey: VJROGSBBDLIEMZ-UHFFFAOYSA-N

物化性质

• 熔点：
  117℃
• 沸点：
  349.1±37.0 °C(Predicted)
• 密度：
  1.436

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  44.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  室温

反应信息

• 作为反应物：
  描述：

  5-溴-2,4-二甲氧基苯甲酸甲酯 在 氢氧化钾 、 copper(I) bromide dimethylsulfide complex 、 sodium hydride 作用下， 以 甲醇 为溶剂， 反应 23.5h， 生成 5-(3-carboxy-4-methoxy-5-methylphenoxy)-2,4-dimethoxybenzoic acid
  参考文献：
  名称：

  Synthesis and Phospholipase A₂ Inhibitory Activity of Thielocin B3 Derivatives

  摘要：

  We prepared several types of derivatives of thielocin B3, a very potent naturally occurring inhibitor for human nonpancreatic secretory PLA(2) (sPLA(2)-II), and conducted a structure-activity relationship study to identify potent sPLA(2)-II inhibitors with the aim of developing antiinflammatory drugs. The total number of aromatic rings is critical for sPLA(2)-II inhibition, and the best result was obtained in the case of six rings. The structure of the central part of the inhibitors was not specific, and potent inhibitors were found among the sulfide, sulfone, ether, methylene, and amino derivatives. Although a diester of the terminal carboxylic acid lost its inhibitory activity, having both of the carboxylic acids was not necessary for expression of activity, as illustrated by a glycine derivative with the benzyl ester group 36. Among the newly synthesized derivatives, 18, 20, 29, and 36 showed very potent human sPLA(2)-II inhibitory activity comparable to that of natural thielocin B3. Their IC50 values are in the range 0.069-0.14 mu M, and they are a class of compounds showing the most potent sPLA(2)-II inhibition to date.

  DOI：

  10.1021/jm960437a
• 作为产物：
  描述：

  2,4-二羟基苯甲酸 在 sodium hydroxide 、 硫酸 、 溶剂黄146 作用下， 生成 5-溴-2,4-二甲氧基苯甲酸甲酯
  参考文献：
  名称：

  Rice, Journal of the American Chemical Society, 1926, vol. 48, p. 3127

  摘要：

  DOI：

文献信息

• PHARMACEUTICAL COMPOUNDS
  申请人：Congreve Miles Stuart

  公开号：US20100152184A1

  公开（公告）日：2010-06-17

  The invention provides a compound for use in medicine, the compound being a compound of the formula (VI 0 ) or a salt, solvate, tautomer or N-oxide thereof: wherein the bicyclic group: is selected from the structures C1, C5 and C6: wherein n is 0, 1, 2 or 3; R 1 is hydrogen, hydroxy, or O—R z ; R 2a is hydroxy, methoxy or O—R z ; provided that at least one of R 1 and R 2a is O—R z ; R z is L p -R p1 ; SO 3 H; a glucuronide residue; a mono-, di- or tripeptide residue; or L p is a bond, C═O, (C═O)O, (C═O)NR p1 or S(O) x NR p1 ; x is 1 or 2; R p1 is hydrogen or a an optionally substituted C 1-25 hydrocarbyl group containing 0, 1 or 2 carbocyclic rings and 0, 1, 2, 3, 4, 5 or 6 carbon-carbon multiple bonds, provided that R p1 is not hydrogen when L p is a bond, C═O or (C═O)O; and provided also that O—R z does not contain an O—O moiety; and excluding compounds wherein R 1 is hydroxy and R 2a is methoxy; R p2 and R p3 are the same or different and each is a group R p1 ; and R 3 , R 4a , R 8 and R 10 are defined in the claims. The compounds of formula (VI 0 ) are pro-drugs of parent compounds wherein R 1 and/or R 2a are hydroxy, wherein the parent compounds have Hsp90 inhibiting activity.

  本发明提供了一种用于药物中的化合物，该化合物是式(VI0)的化合物或其盐、溶剂化物、互变异构体或N-氧化物：其中双环基团：选自结构C1、C5和C6：其中n为0、1、2或3；R1为氢、羟基或O—Rz；R2a为羟基、甲氧基或O—Rz；条件是R1和R2a中至少一个是O—Rz；Rz为Lp-Rp1；SO3H；一个葡萄糖苷酸残基；一个单、二或三肽残基；或Lp为键、C═O、(C═O)O、(C═O)NRp1或S(O)xNRp1；x为1或2；Rp1为氢或一个可选地取代的含0、1或2个碳环和0、1、2、3、4、5或6个碳-碳多重键的C1-25烃基团，条件是当Lp为键、C═O或(C═O)O时，Rp1不是氢；并且还条件是O—Rz不包含O—O部分；并排除R1为羟基且R2a为甲氧基的化合物；Rp2和Rp3相同或不同，且各自为Rp1基团；R3、R4a、R8和R10如权利要求中定义。式(VI0)的化合物是其中R1和/或R2a为羟基的母化合物的前药，其中母化合物具有Hsp90抑制活性。
• N-(3-pyrrolidinyl) benzamide derivative
  申请人：Yamanouchi Pharmaceutical Co., Ltd.

  公开号：US05686482A1

  公开（公告）日：1997-11-11

  N-(3-Pyrrodinyl)benzamide derivatives represented by the following general formula (I) which have potent and selective antagonism against dopamine D.sub.3 and/or D.sub.4 receptor and are useful as a psychotropic, a schizophrenia-treating agent and the like, or a pharmaceutically acceptable salt thereof or a pharmaceutical preparation thereof. ##STR1##

  以下一般式（I）代表的N-(3-吡咯基)苯甲酰衍生物具有对多巴胺D.sub.3和/或D.sub.4受体的强效选择性拮抗作用，可用作精神药物、治疗精神分裂症的药物等，或其药学上可接受的盐或药物制剂。
• Substituted isoquinoline derivatives and their use as anticonvulsants
  申请人：SmithKline Beecham p.l.c.

  公开号：US20010025045A1

  公开（公告）日：2001-09-27

  This invention relates to substituted isoquinoline derivatives and their use as anticonvulsants.

  这项发明涉及替代异喹啉衍生物及其作为抗癫痫药物的用途。
• A New Method for Halogenation of Aromatic Compounds By Using Dimethyldioxirane and Tetrabutylammonium Halides
  作者：Yean-Jang Lee、Huan-Ting Wu、Chia-Ning Lin

  DOI：10.2174/157017809789869474

  日期：2009.10.1

  In this presentation the novel regioselective halogenation of arenes or phenols with dimethyldioxirane and Bu4NX is described. The results showed that a new, versatile and mild method can be utilized for preparation of aryl halides starting with arenes or phenols. Finally, this aryl halide forming methodology is applicable to structurally more complex flavonoids.

  在该介绍中，描述了用二甲基二环氧乙烷和Bu4NX对芳烃或苯酚进行新的区域选择性卤化。结果表明，一种新的，通用的，温和的方法可用于制备从芳烃或苯酚开始的芳基卤化物。最后，这种芳基卤化物的形成方法适用于结构更复杂的类黄酮。
• [EN] A NEW PRODUCTION METHOD AND NEW INTERMEDIATES OF SYNTHESIS OF ELVITEGRAVIR<br/>[FR] NOUVEAU PROCÉDÉ DE PRODUCTION ET NOUVEAUX INTERMÉDIAIRES DE SYNTHÈSE D'ELVITEGRAVIR
  申请人：ZENTIVA KS

  公开号：WO2014056464A1

  公开（公告）日：2014-04-17

  The present solution relates to an improved production method of elvitegravir of formula I, which is being clinically evaluated for treatment of HIV infection. Elvitegravir of formula I is produced via the intermediate of formula II, the preparation of which is also an object of the present solution.

  本解决方案涉及一种改进的公式I的elvitegravir生产方法，该方法正在临床评估用于治疗HIV感染。公式I的elvitegravir是通过公式II的中间体生产的，该中间体的制备也是本解决方案的目标。