5-methyl-2-(1-piperazinyl)-benzenesulfonic acid monohydrate | 192509-24-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 5-methyl-2-(1-piperazinyl)-benzenesulfonic acid monohydrate
• 英文别名: 5-methyl-2-(piperazin-1-yl)benzenesulfonic acid monohydrate；5-methyl-2-(1-piperazinyl)benzenesulfonic acid monohydrate；Caldaret monohydrate；5-methyl-2-piperazin-1-ylbenzenesulfonic acid;hydrate
• CAS: 192509-24-3
• 化学式: C₁₁H₁₆N₂O₃S*H₂O
• 分子量: 274.341
• InChiKey: ZRQKZWAOIRVBFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.17
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  79
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-methyl-2-(1-piperazinyl)-benzenesulfonic acid monohydrate 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 5-甲基-2-哌嗪-1-基苯磺酸
  参考文献：
  名称：

  CRYSTALLINE POLYMORPHISM OF 5-METHYL-2-(PIPERAZIN-1-YL) BENZENESULFONIC ACID

  摘要：

  本发明提供了5-甲基-2-(哌嗪-1-基)苯磺酸的新型无水晶体和单水晶体。本发明提供了5-甲基-2-(哌嗪-1-基)苯磺酸无水型的I型晶体和II型晶体，它们在粉末X射线衍射图谱中显示特定的衍射峰，以及5-甲基-2-(哌嗪-1-基)苯磺酸单水合物的II型晶体和III型晶体，它们在粉末X射线衍射图谱中显示特定的衍射峰。

  公开号：

  US20090318461A1
• 作为产物：
  描述：

  5-甲基-2-哌嗪-1-基苯磺酸 以 水 为溶剂， 反应 22.5h， 以5217.65 g in total of 5-methyl-2-(1-piperazinyl)benzenesulfonic acid monohydrate was obtained as white crystals的产率得到5-methyl-2-(1-piperazinyl)-benzenesulfonic acid monohydrate
  参考文献：
  名称：

  Monohydrates of aminobenzenesulfonic acid derivatives and method for preparing thereof

  摘要：

  例如，由以下公式（I）所表示的氨基苯磺酸衍生物的一水合物，例如2-（1-哌嗪基）-5-甲基苯磺酸，在吸收水分时几乎没有重量变化，并且在制造治疗心脏疾病的药物组合物时可以准确称量该一水合物。

  公开号：

  US06245767B1

文献信息

• [EN] COMPOUNDS FOR TREATMENT OF CARDIOVASCULAR DISEASES<br/>[FR] COMPOSES POUR TRAITEMENT DES MALADIES CARDIO-VASCULAIRES
  申请人：PFIZER PROD INC

  公开号：WO2005079803A1

  公开（公告）日：2005-09-01

  Pharmaceutical compositions containing sodium-hydrogen exchanger type 1 (NHE-1) inhibitors in combination with Ca 2+ overload inhibitors, and the use of such combination inhibitors to treat, for example, cardiovascular disease, such as ischemia, particularly, perioperative myocardial ischemic injury in mammals, including humans, are disclosed.

  含有钠-氢交换型1（NHE-1）抑制剂与Ca2+超载抑制剂的药物组合，以及利用这种组合抑制剂治疗心血管疾病（如缺血），特别是哺乳动物（包括人类）中的围手术期心肌缺血性损伤的用途被披露。
• Remedies and/or preventives for nervous system disorders
  申请人：——

  公开号：US20030114427A1

  公开（公告）日：2003-06-19

  A therapeutic and/or prophylactic agent for nervous system disorder comprising as the active ingredient substances having an effect of improving calcium ion uptake of cardiac sarcoplasmic reticulum and/or an effect of inhibiting overaccumulation of intracellular calcium ions is offered. Preferably, the therapeutic and/or prophylactic agent for disease selected from the group consisting of cerebrovascular disease, traumatic head injury and postencephalitis and the therapeutic and/or prophylactic agent for disease selected from the group consisting of dementia and neuronal degeneration disease are offered.

  提供一种神经系统疾病的治疗和/或预防药物，其活性成分包括具有改善心脏肌浆网钙离子摄取作用和/或抑制细胞内钙离子过度积累作用的物质。优选地，提供用于治疗和/或预防脑血管疾病、创伤性头部损伤和脑炎后综合症的药物，以及用于治疗和/或预防痴呆和神经退行性疾病的药物。
• PHARMACEUTICAL PREPARATIONS CONTAINING AMINOBENZENE-SULFONIC ACID DERIVATIVES AS THE ACTIVE INGREDIENT
  申请人：Mitsubishi Pharma Corporation

  公开号：EP1419775A1

  公开（公告）日：2004-05-19

  A stable pharmaceutical preparation containing an aminobenzenesulfonic acid derivative represented by the following formula (I) known as a therapeutic agent for cardiac insufficiency: or a salt thereof, or a hydrate thereof or a solvate thereof as an active ingredient, wherein each production of substance A having a retention time of about 6.4 minutes in a high performance liquid chromatography, substance B having a retention time of about 15.6 minutes in the high performance liquid chromatography, and substance C having about 22.8 minutes in the high performance liquid chromatography is substantially suppressed, wherein said high performance liquid chromatography is performed at a controlled flow rate for elution so as to give a retention time of about 7 minutes of said active ingredient by using an ultraviolet absorptiometer at 220 nm, an octylsilylated silica gel packed column (4 mm x 250 mm) at 40°C, and a mobile phase prepared by dissolving 7.8 g of sodium dihydrogenphosphate dihydrate in 1000 mL of a mixture of water/acetonitrile (6:1) after said pharmaceutical preparation is extracted with a diluent prepared by dissolving 7.8 g of sodium dihydrogenphosphate dihydrate in 1000 mL of a mixture of water/acetonitrile (6:1) and adjusting a pH to 7.0 with addition of 8 mol/L sodium hydroxide solution.

  一种稳定的药物制剂，包含下式（I）所代表的氨基苯磺酸衍生物作为治疗心力衰竭的治疗剂：或其盐、或其水合物、或其溶剂化物作为活性成分。其中，通过高效液相色谱法，使用220nm的紫外吸收计，在40°C下使用一个八氧基硅烷化硅胶填充柱（4mm x 250mm）和由将7.8克二氢磷酸钠二水合物溶解在1000毫升水/乙腈混合物（6:1）中制备的流动相，在控制的洗脱流速下，使得该活性成分的保留时间约为7分钟，且实质上抑制了保留时间约为6.4分钟的A物质、保留时间约为15.6分钟的B物质和保留时间约为22.8分钟的C物质。在制备该药物制剂后，使用将7.8克二氢磷酸钠二水合物溶解在1000毫升水/乙腈混合物（6:1）中制备的稀释剂，并加入8摩尔/升的氢氧化钠溶液调节pH至7.0后进行提取。
• Salt or Solvate of 5-Methyl-2(Piperazin-1-Yl)Benzenesulfonic Acid
  申请人：Masuda Katsuhiko

  公开号：US20100004266A1

  公开（公告）日：2010-01-07

  The present invention provides a novel salt form or solvate of 5-methyl-2-(piperazin-1-yl)benzenesulfonic acid. The present invention provides 5-methyl-2-(piperazin-1-yl)benzenesulfonic acid hydrochloride, calcium 5-methyl-2-(piperazin-1-yl)benzenesulfonate and 5-methyl-2-(piperazin-1-yl)benzenesulfonic acid 2,2,2-tetrafluoroethanolate.

  本发明提供了5-甲基-2-(哌嗪-1-基)苯磺酸的新盐形或溶剂化物。本发明提供了5-甲基-2-(哌嗪-1-基)苯磺酸盐酸盐、钙盐和2,2,2-四氟乙酸盐。
• Monohydrates of aminobenzenesulfonic acid derivatives and method for
  申请人：Mitsubishi Chemical Corporation

  公开号：US05990113A1

  公开（公告）日：1999-11-23

  A monohydrate of an aminobenzenesulfonic acid derivative represented by the following formula (I), for example, 2-(1-piperazinyl)-5-methylbenzenesulfonic acid, is substantially free from weight change due to moisture absorption and can be weighed accurately in manufacturing a pharmaceutical composition for the treatment of heart diseases comprising said monohydrate. ##STR1##

  例如，以下式子（I）所代表的氨基苯磺酸衍生物的单水合物，例如2-(1-哌嗪基)-5-甲基苯磺酸，几乎不受潮湿吸收的重量变化影响，并且可以在制造用于治疗心脏疾病的药物组合物时准确称重。 ##STR1##