3-(甲基磺酰基)-5-硝基苯甲酸 | 58123-66-3

• 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-(甲基磺酰基)-5-硝基苯甲酸
• 英文名称: 5-nitro-3-methylsulfonylbenzoic acid
• 英文别名: 3-(methylsulfonyl)-5-nitro-benzoic acid；3-Methanesulfonyl-5-nitrobenzoic acid；3-methylsulfonyl-5-nitrobenzoic acid
• CAS: 58123-66-3
• 化学式: C₈H₇NO₆S
• mdl: MFCD12173027
• 分子量: 245.213
• InChiKey: ZZNYBVMFYCWKIZ-UHFFFAOYSA-N

物化性质

• 沸点：
  522.5±50.0 °C(Predicted)
• 密度：
  1.576±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  126
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  3-(甲基磺酰基)-5-硝基苯甲酸 在 氯化铵 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-methylsulfonyl-5-nitrobenzamide
  参考文献：
  名称：

  Inhibitors of the tyrosine kinase EphB4. Part 2: Structure-based discovery and optimisation of 3,5-bis substituted anilinopyrimidines

  摘要：

  Crystallographic studies of a range of 3-substituted anilinopyrimidine inhibitors of EphB4 have highlighted two alternative C-2 aniline conformations and this discovery has been exploited in the design of a highly potent series of 3,5-disubstituted anilinopyrimidines. The observed range of cellular activities has been rationalised on the basis of physicochemical and structural characteristics.

  DOI：

  10.1016/j.bmcl.2008.09.087
• 作为产物：
  描述：

  3-甲砜基苯甲酸 生成 3-(甲基磺酰基)-5-硝基苯甲酸
  参考文献：
  名称：

  3,5-Substituted benzoylguanidines, process for their preparation, their

  摘要：

  描述了化学式I的苯甲酰胍，其中R(1)为R(4)--SO.sub.m或R(5)R(6)N--SO.sub.z --，其中R(4)和R(5)为烷基或--C.sub.n H.sub.2n --R(7)，R(7)为环烷基或苯基，其中R(5)也表示H，R(6)为H或C.sub.1 -C.sub.4 -烷基，R(2)为氢、卤素、烷基、O--(CH.sub.2).sub.m C.sub.p F.sub.2p+1、--X--R(10)，其中X为O、S或NR(11)，R(10)为H、(环)烷基(甲基)或--C.sub.n H.sub.2n --R(12)，其中R(12)为苯基，R(3)被定义为R(1)，以及它们的药物耐受性盐。化合物I是通过化合物II与胍反应得到的，其中L是易于亲核取代的离去基团。化合物I非常适用作为抗心律失常药物，具有心脏保护成分，用于梗死预防和梗死治疗以及心绞痛治疗，它们还可以预防性地抑制或大幅减少缺血性损伤形成期间的病理生理过程。此外，它们还具有强烈的细胞增殖抑制作用。因此，它们可用作抗动脉粥样硬化药物、晚发型糖尿病并发症、癌症以及肺纤维化、肝脏纤维化或肾脏纤维化等纤维化疾病的药物。它们是细胞钠/质子抗转运蛋白(Na.sup.+ /H.sup.+交换体)的有效抑制剂。

  公开号：

  US05373024A1

文献信息

• Pteridinone derivatives as PI3-kinases inhibitors
  申请人：Boehringer Ingelheim Pharma GmbH & Co. KG

  公开号：EP1953163A1

  公开（公告）日：2008-08-06

  New compounds of formula 1 are provided which by virtue of their pharmaceutical activity as PI3-kinase modulators may be used in the therapeutic field for the treatment of inflammatory or allergic diseases. Examples of these include inflammatory and allergic respiratory complaints, inflammatory diseases of the gastro-intestinal tract and motor apparatus, inflammatory and allergic skin diseases, inflammatory eye diseases, diseases of the nasal mucosa, inflammatory or allergic conditions involving autoimmune reactions or inflammations of the kidney.

  根据其作为PI3-激酶调节剂的药理活性，提供了公式1的新化合物，可用于治疗炎症或过敏性疾病的治疗领域。 这些例子包括炎症和过敏性呼吸道疾病，胃肠道和运动器官的炎症性疾病，炎症性和过敏性皮肤疾病，炎症性眼病，鼻黏膜疾病，涉及自身免疫反应或肾脏炎症的炎症性或过敏性疾病。
• Chemical compounds
  申请人：——

  公开号：US20020077337A1

  公开（公告）日：2002-06-20

  The present invention provides a compound of a formula (I): 1 wherein the variables are defined herein; to a process for preparing such a compound; and to the use of such a compound in the treatment of a chemokine (such as CCR3) or H1 mediated disease state.

  本发明提供了一个式(I)的化合物： 1 其中变量在此处定义；用于制备这种化合物的方法；以及在治疗化学因子（如CCR3）或H1介导的疾病状态中使用这种化合物。
• [EN] IMIDAZOPYRIDAZINECARBONITRILES USEFUL AS KINASE INHIBITORS<br/>[FR] IMIDAZOPYRIDAZINECARBONITRILES POUVANT ÊTRE EMPLOYÉS EN TANT QU'INHIBITEURS DE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010042699A1

  公开（公告）日：2010-04-15

  The invention provides compounds of Formula (I) and pharmaceutically acceptable salts thereof. The Formula (I) imidazopyridazines inhibit protein kinase activity thereby making them useful as anticancer agents.

  该发明提供了式（I）的化合物及其药用可接受的盐。式（I）的咪唑吡啶嗪抑制蛋白激酶活性，因此使它们作为抗癌药物有用。
• PYRIMIDINE DERIVATIVES
  申请人：Kettle Jason Grant

  公开号：US20110046108A1

  公开（公告）日：2011-02-24

  The invention concerns benzamide compounds of Formula (I), or a pharmaceutically acceptable salt thereof, where R 1 , ring A, n, R 3 , and R 4 are as defined in the description. The present invention also relates to processes for the preparation of such compounds, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use as an antiproliferative agent in the prevention or treatment of tumours or other proliferative conditions which are sensitive to the inhibition of EphB4, and/or EphA2 and/or Src kinases.

  这项发明涉及Formula (I)的苯甲酰胺化合物或其药用可接受的盐，其中R1、环A、n、R3和R4如描述中所定义。本发明还涉及制备这种化合物的方法、含有它们的药物组合物以及它们在制造用作抗增殖剂的药物中的用途，用于预防或治疗对EphB4、EphA2和/或Src激酶抑制敏感的肿瘤或其他增殖病症。
• 3,5-Substituted benzoylguanidines, process for their preparation, their
  申请人：Hoechst Aktiengesellschaft

  公开号：US05373024A1

  公开（公告）日：1994-12-13

  Benzoylguanidines of the formula I ##STR1## are described where R(1) is R(4)--SO.sub.m or R(5)R(6)N--SO.sub.z --, where R(4) and R(5) are alk(en)yl or --C.sub.n H.sub.2n --R(7), and where R(7) is a cycloalkyl or phenyl, where R(5) also has the meaning of H, and R(6) is H or C.sub.1 -C.sub.4 -alkyl, R(2) is hydrogen, halogen, alkyl, O--(CH.sub.2).sub.m C.sub.p F.sub.2p+1, --X--R(10), where X is O, S or NR(11), R(10) is H, (cyclo)alkyl(methyl) or --C.sub.n H.sub.2n --R(12) where R(12) is phenyl, and R(3) is defined, inter alia, as R(1), and their pharmaceutically tolerable salts. The compounds I are obtained by reaction of compounds of the formula II ##STR2## with guanidine, in which L is a leaving group which can be easily nucleophilically substituted. Compounds I are outstandingly suitable as antiarrythmic pharmaceuticals having a cardioprotective component for infarct prophylaxis and infarct treatment and for the treatment of angina pectoris, where they also preventively inhibit or greatly reduce the pathophysiological processes during the formation of ischemically induced damage. They are moreover distinguished by strong inhibitory action on the proliferation of cells. They can therefore be used as antiatherosclerotics, agents against late-onset diabetic complications, cancers, and fibrotic diseases such as pulmonary fibrosis, fibrosis of the liver or fibrosis of the kidneys. They are effective inhibitors of the cellular sodium/proton antiporter (Na.sup.+ /H.sup.+ exchanger).

  描述了化学式I的苯甲酰胍，其中R(1)为R(4)--SO.sub.m或R(5)R(6)N--SO.sub.z --，其中R(4)和R(5)为烷基或--C.sub.n H.sub.2n --R(7)，R(7)为环烷基或苯基，其中R(5)也表示H，R(6)为H或C.sub.1 -C.sub.4 -烷基，R(2)为氢、卤素、烷基、O--(CH.sub.2).sub.m C.sub.p F.sub.2p+1、--X--R(10)，其中X为O、S或NR(11)，R(10)为H、(环)烷基(甲基)或--C.sub.n H.sub.2n --R(12)，其中R(12)为苯基，R(3)被定义为R(1)，以及它们的药物耐受性盐。化合物I是通过化合物II与胍反应得到的，其中L是易于亲核取代的离去基团。化合物I非常适用作为抗心律失常药物，具有心脏保护成分，用于梗死预防和梗死治疗以及心绞痛治疗，它们还可以预防性地抑制或大幅减少缺血性损伤形成期间的病理生理过程。此外，它们还具有强烈的细胞增殖抑制作用。因此，它们可用作抗动脉粥样硬化药物、晚发型糖尿病并发症、癌症以及肺纤维化、肝脏纤维化或肾脏纤维化等纤维化疾病的药物。它们是细胞钠/质子抗转运蛋白(Na.sup.+ /H.sup.+交换体)的有效抑制剂。