4-硝基羧基邻苯二甲酸 | 39585-32-5

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 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: 4-硝基羧基邻苯二甲酸
• 中文别名: 4-硝基加碳邻苯二甲酸；3-硝基-6-甲酸-苯乙酸；2-(羧甲基)-4-硝基苯甲酸
• 英文名称: 2-carboxymethyl-4-nitro-benzoic acid
• 英文别名: 2-(Carboxymethyl)-4-nitrobenzoic acid
• CAS: 39585-32-5
• 化学式: C₉H₇NO₆
• 分子量: 225.158
• InChiKey: CKXXWBQEZGLFMV-UHFFFAOYSA-N

物化性质

• 熔点：
  180-182 °C
• 沸点：
  497.5±35.0 °C(Predicted)
• 密度：
  1.594±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 海关编码：
  2917399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

反应信息

• 作为反应物：
  描述：

  4-硝基羧基邻苯二甲酸 在 苯膦酰二氯 、 palladium 10% on activated carbon 、 氢气 、 溶剂黄146 、 尿素 作用下， 以 四氢呋喃 为溶剂， 45.0~140.0 ℃ 、600.01 kPa 条件下， 反应 7.5h， 生成 6-氨基异喹啉
  参考文献：
  名称：

  Methods for the preparation of 6-aminoisoquinoline

  摘要：

  描述了制备6-氨基异喹啉的方法，这是合成激酶抑制剂中的一种有用的中间化合物。

  公开号：

  US09840468B1
• 作为产物：
  描述：

  2-氯-4-硝基苯甲酸 在 sodium methylate 、 copper(I) bromide 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 4-硝基羧基邻苯二甲酸
  参考文献：
  名称：

  合成，生物学评估和分子模拟的2-羟基异喹啉-1,3-二酮类似物作为HIV逆转录酶相关的核糖核酸酶H和聚合酶的抑制剂。

  摘要：

  人类免疫缺陷病毒（HIV）逆转录酶（RT）相关的核糖核酸酶H（RNase H）仍然是唯一未经临床验证为抗病毒靶标的病毒编码酶功能。已知2-羟基异喹啉-1,3-二酮（HID）赋予活性位点定向抑制二价金属依赖性酶功能的能力，例如HIV RNase H，整合酶（IN）和丙型肝炎病毒（HCV）NS5B聚合酶。我们在这里报告了几种C-5，C-6或C-7取代的HID亚型作为HIV RNase H抑制剂的合成和生化评估。我们的数据表明，尽管其中一些亚型抑制了RNase H和RT的聚合酶（pol）功能，但使用化合物8c和9c所示的8-9亚型却实现了有效的和选择性的RNase H抑制。

  DOI：

  10.1016/j.ejmech.2017.03.059

文献信息

• SYNTHESIS AND USE OF DUAL TYROSYL-DNA PHOSPHODIESTERASE I (TDP1)- TOPOISOMERASE I (TOP1) INHIBITORS
  申请人：PURDUE RESEARCH FOUNDATION

  公开号：US20130345252A1

  公开（公告）日：2013-12-26

  The invention described herein pertains to the synthesis and use of certain N-substituted indenoisoquinoline compounds which inhibit the activity Tyrosyl-DNA Phosphodiesterase I (Tdp1) or Topoisomerase I (Top1) or both, or otherwise demonstrate anticancer activity. Also disclosed are novel N-substituted indenoisoquinoline compounds and pharmaceutical compositions comprising the novel N-substituted indenoisoquinoline compounds.

  本发明涉及合成和使用某些N-取代吲哚异喹啉化合物，这些化合物抑制酪氨酸-DNA磷酸二酯酶I（Tdp1）或拓扑异构酶I（Top1）或两者的活性，或表现出抗癌活性。还公开了新颖的N-取代吲哚异喹啉化合物和包含这些新颖的N-取代吲哚异喹啉化合物的药物组合物。
• Apo B-secretion/MTP inhibitory amides
  申请人：Pfizer Inc

  公开号：US06121283A1

  公开（公告）日：2000-09-19

  This invention is directed to compounds of formula (I) or the stereoisomers, pharmaceutically acceptable salts and hydrates thereof. The compounds are Apo B/MTP inhibitors and are useful in the treatment of various disorders and conditions such as atherosclerosis, pancreatitis, obesity, hypercholesteremia, hypertriglyceridemia, hyperlipidemia, and diabetes. The compounds of this invention are also useful in combination with other pharmaceutical agents including cholesterol biosynthesis inhibitors and cholesterol absorption inhibitors,especially HMG-CoA reductase inhibitors and HMG-CoA synthase inhibitors; HMG-CoA reductase gene expression inhibitors; CETP inhibitors; bile acid sequestrants; fibrates; cholesterol absorption inhibitors; ACAT inhibitors, squalene synthetase inhibitors, ion-exchange resins, anti-oxidants and niacin. This invention is also directed to intermediates and processes useful in the preparation of compounds of formula (I) ##STR1##

  本发明涉及式(I)的化合物或其立体异构体、药用可接受的盐和水合物。这些化合物是Apo B/MTP抑制剂，可用于治疗各种疾病和状况，如动脉硬化、胰腺炎、肥胖、高胆固醇血症、高甘油三酯血症、高脂血症和糖尿病。本发明的化合物还与其他药物联合使用，包括胆固醇生物合成抑制剂和胆固醇吸收抑制剂，尤其是HMG-CoA还原酶抑制剂和HMG-CoA合酶抑制剂；HMG-CoA还原酶基因表达抑制剂；CETP抑制剂；胆酸螯合剂；纤维酸；胆固醇吸收抑制剂；ACAT抑制剂、角鲨烯合酶抑制剂、离子交换树脂、抗氧化剂和烟酸。本发明还涉及用于制备式(I)化合物的前体和工艺。
• Oxazolidinones having a benzannulated 6- or 7-membered heterocycle
  申请人：——

  公开号：US20020133021A1

  公开（公告）日：2002-09-19

  The present invention provides oxazolidinones having a benzannelated 6- or 7-membered heterocycle as antibacterial agents.

  本发明提供了具有苯并环的6-或7-员杂环的噁唑烷酮类作为抗菌剂。
• Biphenyl-2-carboxylic acid-tetrahydro-isoquinolin-6-yl amide derivatives, their preparation and use as inhibitors of microsomal triglyceride transfer protein and/or apolipoprotein B (ApoB) secretion
  申请人：PFIZER INC.

  公开号：EP1181954A3

  公开（公告）日：2002-08-21

  Compositions comprising a lipid lowering agent selected from cholesterol biosynthesis inhibitors, bile acid sequestrants, fibrates, cholesterol absorption inhibitors, and niacin; and an inhibitor of microsomal triglyceride transfer protein for treating atherosclerosis, obesity and related diseases.

  组成物包括从胆固醇生物合成抑制剂、胆酸螯合剂、纤维酸、胆固醇吸收抑制剂和烟酸中选择的一种降脂剂，以及用于治疗动脉粥样硬化、肥胖症和相关疾病的微粒体甘油三酯转移蛋白抑制剂。
• Biphenyl-2-carboxylic acid-tetrahydro-isoquinolin-6-yl amide
  申请人：Pfizer INc.

  公开号：US05919795A1

  公开（公告）日：1999-07-06

  Compounds of formula (I), ##STR1## wherin X is CH.sub.2, CO, CS or SO.sub.2 ; Y is selected from: a direct link, aliphatic hydrocarbylene radicals having up to 20 carbon atoms, which radical may be mono-substituted by hydroxy, (C.sub.1 -C.sub.10)alkoxy, (C.sub.1 -C.sub.10)acyl, (C.sub.1 -C.sub.10)acyloxy, or (C.sub.6 -C.sub.10)aryl, NH, and O, provided that if X is CH.sub.2,Y is a direct link; Z is selected from the following groups: (1) H, halo, cyano, (2) hydroxy, (C.sub.1 -C.sub.10)alkoxy, (C.sub.1 -C.sub.10)a1kylthio, (C.sub.1 -C.sub.10)acyl, thiophenylcaronyl (C.sub.1 -C.sub.10)alkoxycarbonyl, (3) (C.sub.1 -C.sub.10)aklkyammo, di(C.sub.1 -C.sub.10)alylamino, (C.sub.6 -C.sub.10)aryl(C.sub.1 -C.sub.10)alkylamino, provided that Y is not O or NH, (4) unsubstituted vinyl, (C.sub.6 -C.sub.10)aryl, (C.sub.3 -C.sub.8)cycloalkyl and fused benz derivatives thereof, (C.sub.7 -C.sub.10)polycycloalkyl, (C.sub.4 -C.sub.8)cycloalkenyl, (C.sub.7 -C.sub.10)polycycloalkenyl, (5) (C.sub.6 -C.sub.10)aryloxy, (C.sub.6 -C.sub.10)aryltio, (C.sub.6 -C.sub.10)aryl(C.sub.1 -C.sub.10)alkoxy, (C.sub.6 -C.sub.10)aryl(C.sub.1 -C.sub.10)alkylthio, (C.sub.3 -C.sub.8)cycloalkyloxy, (C.sub.4 -C.sub.8)cycloalkenyloxy, (6) heterocyclyl sclected from the group consisting of monocyclic radicals and fused polycycuic radicals, wherein said radicals contain a total of from 5 to 14 ring atoms, wherein said radicals contain a total of from 1 to 4 ring heteroatoms independently selocted from oxygen, nitrogen, and sulfur, and wherein the individual rings of said radicals may be independendy satated, partally unsaturated, or aromatic, provided that if X is CH.sub.2, Z is H or is selected from groups (4) and (6), wherein, when Z contains one or more rings, said rings may each independently bear 0 to 4 substituents independently selected from halo, hydroxy, cyano, nitro, oxo, thioxo, aminosulfonyl, phenyl phenoxy, phenylthio, halophenylthio, benzyl, benzyloxy, (C.sub.1 -C.sub.10)alkyl, (C.sub.1 -C.sub.10)alkoxy, (C.sub.1 -C.sub.10)alkoxycarbonyl, (C.sub.1 -C.sub.10)althyltio, (C.sub.1 -C.sub.10)altylamino, (C.sub.1 -C.sub.10)alkylaminocarbonyl, di(C.sub.1 -C.sub.10)alkylamino, di(C.sub.1 -C.sub.10)alkylaminocarbonyl, di(C.sub.1 -C.sub.10)alkyo(C.sub.1 -C.sub.10)alkoxy, (C.sub.1 -C.sub.3)perfluoroalkyl, (C.sub.1 -C.sub.3)perfluoroalkoxy, (C.sub.1 -C.sub.10)acyl, (C.sub.1 -C.sub.10)acyloxy, (C.sub.1 -C.sub.10)acyloxy(C.sub.1 -C.sub.10)alkyl, and pyrrolidinyl; and pharmaceutically acceptable salts thereof.

  化合物的化学式（I），其中X为CH.sub.2，CO，CS或SO.sub.2；Y从以下选项中选择：直接连接，具有多达20个碳原子的脂肪烃基，该基团可以被羟基，（C.sub.1-C.sub.10）烷氧基，（C.sub.1-C.sub.10）酰基，（C.sub.1-C.sub.10）酰氧基或（C.sub.6-C.sub.10）芳基单取代，NH和O取代，前提是如果X为CH.sub.2，则Y为直接连接；Z从以下组中选择：（1）H，卤素，氰基，（2）羟基，（C.sub.1-C.sub.10）烷氧基，（C.sub.1-C.sub.10）烷基硫基，（C.sub.1-C.sub.10）酰基，硫代苯甲酰（C.sub.1-C.sub.10）烷氧羰基，（3）（C.sub.1-C.sub.10）烷基氨基，二（C.sub.1-C.sub.10）烷基氨基，（C.sub.6-C.sub.10）芳基（C.sub.1-C.sub.10）烷基氨基，前提是Y不是O或NH，（4）未取代的乙烯基，（C.sub.6-C.sub.10）芳基，（C.sub.3-C.sub.8）环烷基及其融合苯衍生物，（C.sub.7-C.sub.10）多环烷基，（C.sub.4-C.sub.8）环烯基，（C.sub.7-C.sub.10）多环烯基，（5）（C.sub.6-C.sub.10）芳氧基，（C.sub.6-C.sub.10）芳硫基，（C.sub.6-C.sub.10）芳基（C.sub.1-C.sub.10）烷氧基，（C.sub.6-C.sub.10）芳基（C.sub.1-C.sub.10）烷基硫基，（C.sub.3-C.sub.8）环烷氧基，（C.sub.4-C.sub.8）环烯氧基，（6）从单环基团和融合多环基团中选择的杂环基，其中所述基团包含总共5至14个环原子，其中所述基团包含总共1至4个环杂原子，独立选择自氧，氮和硫，并且所述基团的各个环可以独立饱和，部分不饱和或芳香，前提是如果X为CH.sub.2，则Z为H或从组（4）和（6）中选择，其中，当Z含有一个或多个环时，所述环可以各自独立地携带0至4个取代基，独立选择自卤素，羟基，氰基，硝基，氧代硫代，氨基磺酰基，苯基苯氧基，苯基硫基，卤苯基硫基，苄基，苄氧基，（C.sub.1-C.sub.10）烷基，（C.sub.1-C.sub.10）烷氧基，（C.sub.1-C.sub.10）烷氧羰基，（C.sub.1-C.sub.10）烷硫基，（C.sub.1-C.sub.10）烷基氨基，（C.sub.1-C.sub.10）烷基氨基羰基，二（C.sub.1-C.sub.10）烷基氨基，二（C.sub.1-C.sub.10）烷基氨基羰基，二（C.sub.1-C.sub.10）烷氧（C.sub.1-C.sub.10）烷氧基，（C.sub.1-C.sub.3）全氟烷基，（C.sub.1-C.sub.3）全氟烷氧基，（C.sub.1-C.sub.10）酰基，（C.sub.1-C.sub.10）酰氧基，（C.sub.1-C.sub.10）酰氧（C.sub.1-C.sub.10）烷基和吡咯啉基；及其药学上可接受的盐。