3-氟-4-甲基-5-硝基苯甲酸甲酯 | 1057652-89-7

• 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-氟-4-甲基-5-硝基苯甲酸甲酯
• 英文名称: Methyl 3-fluoro-4-methyl-5-nitro-benzoate
• 英文别名: methyl 3-fluoro-4-methyl-5-nitrobenzoate
• CAS: 1057652-89-7
• 化学式: C₉H₈FNO₄
• mdl: MFCD11845447
• 分子量: 213.165
• InChiKey: DHIQHVJXYJGBAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  3-氟-4-甲基-5-硝基苯甲酸甲酯 在 硫酸 、 硝酸 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 24.0h， 生成 3-羟基-4-甲基-5-硝基苯甲酸甲酯
  参考文献：
  名称：

  Orally active zwitterionic factor Xa inhibitors with long duration of action

  摘要：

  We have optimized 2-aminomethylphenylamine derivative as a factor Xa inhibitor. Several polar functional groups were introduced in the central phenyl ring, and we focused on zwitter ionic compound showing continuous inhibitory activity in oral administration test. In vitro and oral activities were improved by optimization of S1 and S4 ligands. Incorporating the interaction with S1-beta pocket enhanced in vitro factor Xa inhibitory activity to less than 1 nM. Many zwitter ionic compounds showed long duration of action and potent inhibitory activity and high AUC values in oral administration tests to monkeys. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.021
• 作为产物：
  描述：

  3,5-二硝基-4-甲基苯甲酸甲酯 在 盐酸 、 铁粉 、 氟化氢吡啶 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 生成 3-氟-4-甲基-5-硝基苯甲酸甲酯
  参考文献：
  名称：

  Orally active zwitterionic factor Xa inhibitors with long duration of action

  摘要：

  We have optimized 2-aminomethylphenylamine derivative as a factor Xa inhibitor. Several polar functional groups were introduced in the central phenyl ring, and we focused on zwitter ionic compound showing continuous inhibitory activity in oral administration test. In vitro and oral activities were improved by optimization of S1 and S4 ligands. Incorporating the interaction with S1-beta pocket enhanced in vitro factor Xa inhibitory activity to less than 1 nM. Many zwitter ionic compounds showed long duration of action and potent inhibitory activity and high AUC values in oral administration tests to monkeys. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.021

文献信息

• NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS
  申请人：Wagner Holger

  公开号：US20120108572A1

  公开（公告）日：2012-05-03

  Heteroaryloxy-substituted benzoic acid amides of general formula I wherein the groups R 1 to R 7 as well as X and Y are defined according to claim 1 , including the tautomers, the stereoisomers, the mixtures and the salts thereof. The compounds according to the invention are suitable for the treatment of respiratory complaints, particularly COPD and asthma.

  通式I的杂环氧基取代苯甲酸酰胺，其中基团R1至R7以及X和Y根据权利要求1定义，包括其互变异构体、立体异构体、混合物和盐。本发明的化合物适用于治疗呼吸道疾病，特别是COPD和哮喘。
• MORPHOLINE DERIVATIVE
  申请人：Akatsuka Hidenori

  公开号：US20100240644A1

  公开（公告）日：2010-09-23

  The present invention provides a morpholine derivative of the formula [I]; wherein R 1 is a substituted alkyl group, an optionally substituted aryl group, an optionally substituted heterocyclo group, a cycloalkyl group or an alkyl group; R 2 is a substituted alkyl group, an optionally substituted aryl group, an optionally substituted heterocyclo group, an optionally substituted alkylcarbonyl group, an optionally substituted arylcarbonyl group, an optionally substituted heterocyclo-substituted carbonyl group or a cycloalkylcarbonyl group; T is a methylene group or a carbonyl group; R 3 , R 4 , R 5 and R 6 are the same or different and a hydrogen atom, an optionally substituted carbamoyl group or an optionally substituted alkyl group; or pharmaceutically acceptable salts thereof. These compounds are useful as a renin inhibitor.

  本发明提供了公式[I]的吗啡啶衍生物；其中R1是取代的烷基，可选取代的芳基，可选取代的杂环基，环烷基或烷基；R2是取代的烷基，可选取代的芳基，可选取代的杂环基，可选取代的烷基羰基，可选取代的芳基羰基，可选取代的杂环取代羰基或环烷基羰基；T是亚甲基或羰基；R3，R4，R5和R6相同或不同，是氢原子，可选取代的氨基甲酰基或可选取代的烷基；或其药学上可接受的盐。这些化合物可用作肾素抑制剂。
• MORPHOLINE DERIVATIVES AS RENIN INHIBITORS
  申请人：Mitsubishi Tanabe Pharma Corporation

  公开号：EP2168952B1

  公开（公告）日：2017-02-15
• NEUE BENZAMIDE, DEREN HERSTELLUNG UND DEREN VERWENDUNG ALS ARZNEIMITTEL
  申请人：Boehringer Ingelheim International GmbH

  公开号：EP2331506B1

  公开（公告）日：2013-07-03
• US8735579B2
  申请人：——

  公开号：US8735579B2

  公开（公告）日：2014-05-27