N甲磺酰基哌嗪盐酸盐 | 161357-89-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: N甲磺酰基哌嗪盐酸盐
• 中文别名: 哌嗪,1-(甲基磺酰基)-,盐酸盐(1:1)；1-甲磺酰基哌嗪盐酸盐
• 英文名称: 1-(methylsulfonyl)piperazine hydrochloride
• 英文别名: 1-methanesulfonylpiperazine hydrochloride；1-methylsulfonylpiperazin-1-ium;chloride
• CAS: 161357-89-7
• 化学式: C₅H₁₂N₂O₂S*ClH
• mdl: MFCD02018964
• 分子量: 200.689
• InChiKey: MWIYRLXMLHRLDT-UHFFFAOYSA-N

物化性质

• 熔点：
  216-219℃

计算性质

• 辛醇/水分配系数(LogP)：
  -1.62
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  57.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-(Methylsulfonyl)piperazine, HCl
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1-(Methylsulfonyl)piperazine, HCl
CAS number: 161357-89-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C5H12N2O2S.ClH
Molecular weight: 200.7

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride, sulfur oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N甲磺酰基哌嗪盐酸盐 在 N-甲基吗啉 、 吡啶 、 TEA 、 硫化氢 、 ammonium acetate 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 92.0h， 生成 N^α-(2-naphthylsulfonyl)-3-amidino-DL-phenylalanyl-4-(methylsulfonyl)piperazide
  参考文献：
  名称：

  Synthesis and Structure−Activity Relationships of Potent Thrombin Inhibitors:  Piperazides of 3-Amidinophenylalanine

  摘要：

  Thrombin is the key enzyme in the blood coagulation system, and inhibitors of its proteolytic activity are of therapeutic interest since they are potential anticoagulants. The most potent inhibitor of the benzamidine type is N-alpha-[(2-naphthylsulfonyl)glycyl]-4-amidinophenylalanylpiperidide (NAPAP). However, NAPAP and other benzamidine derivatives do not show favorable pharmacological properties; above all, they have very low systemic bioavailability after oral administration. The goal of designing new compounds was to obtain potent inhibitors with improved pharmacokinetic properties. Piperazide derivatives of 3-amidinophenylalanine as the key building block were synthesized. The piperazine moiety opened the possibility to introduce quite different substituents on the second nitrogen using common synthetic procedures. Some of the newly synthesized compounds are potent inhibitors of thrombin and offer an approach to study structure-function relationships for inhibition of thrombin and related enzymes and for the improvement of their pharmacokinetic properties.

  DOI：

  10.1021/jm960668h
• 作为产物：
  描述：

  1-氯乙基氯甲酸酯 以 甲醇 、 1-(甲基磺酰基)-4-(苯基甲基)哌嗪 、 二氯甲烷 为溶剂， 以88%的产率得到N甲磺酰基哌嗪盐酸盐
  参考文献：
  名称：

  THERAPEUTIC AGENT FOR CEREBRAL INFARCTION

  摘要：

  这项发明提供了一种用于缺血性中风的治疗药物。该治疗药物具有如下式（I）的化学式，其中每个符号如本文所定义，或其药理学上可接受的盐，或其溶剂化物，作为活性成分。

  公开号：

  US20120196824A1

文献信息

• INDOL-2-YL-PIPERAZIN-1-YL-METHANONE DERIVATIVES
  申请人：Nettekoven Matthias

  公开号：US20080188484A1

  公开（公告）日：2008-08-07

  The present invention relates to compounds of formula I wherein A and R 1 to R 4 are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prevention of diseases which are associated with the modulation of H3 receptors.

  本发明涉及公式I的化合物，其中A和R1至R4如描述和声明中所定义，并且其药学上可接受的盐。这些化合物可用于治疗和/或预防与H3受体调节相关的疾病。
• Aminoguanidines and alkoxyguanidines as protease inhibitors
  申请人：3-Dimensional Pharmaceuticals, Inc.

  公开号：US06235778B1

  公开（公告）日：2001-05-22

  Aminoguanidine and alkoxyguanidine compounds, including compounds of the formula: wherein X is O or NR9 and R114 R4, R6-R9, R11, R12, Ra, Rb, Rc, Y, Z, n and mare set forth in the specification, as well as hydrates, solvates or pharmaceutically acceptable salts thereof, that inhibit proteolytic enzymes such as thrombin are described. Also described are methods for preparing the compounds of Formula I. The novel compounds of the present invention are potent inhibitors of proteases, especially trypsin-like serine proteases, such as chymotrypsin, trypsin, thrombin, plasmin and factor Xa. Certain of the compounds exhibit antithrombotic activity via direct, selective inhibition of thrombin, or are intermediates useful for forming compounds having antithrombotic activity. The invention includes a composition for inhibiting loss of blood platelets, inhibiting formation of blood platelet aggregates, inhibiting formation of fibrin, inhibiting thrombus formation, and inhibiting embolus formation in a mammal, comprising a compound of the invention in a pharmaceutically acceptable carrier. Other uses of compounds of the invention are as anticoagulants either embedded in or physically linked to materials used in the manufacture of devices used in blood collection, blood circulation, and blood storage, such as catheters, blood dialysis machines, blood collection syringes and tubes, blood lines and stents.

  氨基胍和烷氧基胍化合物，包括以下式的化合物： 其中X为O或NR9，R1、R4、R6-R9、R11、R12、Ra、Rb、Rc、Y、Z、n和m如规范中所述，以及其水合物、溶剂合物或药用可接受的盐，能够抑制蛋白酶酶，如凝血酶。还描述了制备上述式的化合物的方法。本发明的新化合物是蛋白酶的有效抑制剂，特别是类似胰蛋白酶的丝氨酸蛋白酶，如胰蛋白酶、凝血酶、纤溶酶和Xa因子。其中某些化合物通过直接、选择性地抑制凝血酶表现出抗血栓活性，或者是用于形成具有抗血栓活性的化合物的中间体。该发明包括一种用于在哺乳动物中抑制血小板丢失、抑制血小板聚集物形成、抑制纤维蛋白形成、抑制血栓形成和抑制栓塞形成的组合物，包括一种本发明的化合物在药学上可接受的载体中。本发明的化合物的其他用途是作为抗凝剂，嵌入或物理连接到用于制造用于血液采集、血液循环和血液储存的器械中的材料中，如导管、血液透析机、血液采集注射器和管道、血管内支架。
• Discovery of (Thienopyrimidin-2-yl)aminopyrimidines as Potent, Selective, and Orally Available Pan-PI3-Kinase and Dual Pan-PI3-Kinase/mTOR Inhibitors for the Treatment of Cancer
  作者：Daniel P. Sutherlin、Deepak Sampath、Megan Berry、Georgette Castanedo、Zhigang Chang、Irina Chuckowree、Jenna Dotson、Adrian Folkes、Lori Friedman、Richard Goldsmith、Tim Heffron、Leslie Lee、John Lesnick、Cristina Lewis、Simon Mathieu、Jim Nonomiya、Alan Olivero、Jodie Pang、Wei Wei Prior、Laurent Salphati、Steve Sideris、Qingping Tian、Vickie Tsui、Nan Chi Wan、Shumei Wang、Christian Wiesmann、Susan Wong、Bing-Yan Zhu

  DOI：10.1021/jm901284w

  日期：2010.2.11

  an important role in cancer. Starting with compounds 1 and 2 (GDC-0941) as templates, (thienopyrimidin-2-yl)aminopyrimidines were discovered as potent inhibitors of PI3K or both PI3K and mTOR. Structural information derived from PI3Kγ−ligand cocrystal structures of 1 and 2 were used to design inhibitors that maintained potency for PI3K yet improved metabolic stability and oral bioavailability relative

  已经证明PI3K / AKT / mTOR途径在癌症中起重要作用。以化合物1和2（GDC-0941）为模板开始，发现（噻吩并嘧啶-2-基）氨基嘧啶是PI3K或PI3K和mTOR的有效抑制剂。从1和2的PI3Kγ-配体共晶体结构获得的结构信息用于设计抑制剂，该抑制剂相对于1可以保持PI3K的效力，但可以改善代谢稳定性和口服生物利用度。在优化的5个分子中添加一个甲基会产生21个，这大大降低了mTOR的效价。铅化合物5（GNE-493）和21（GNE-490）具有良好的药代动力学（PK）参数，具有很高的选择性，在体内表现出途径标记的敲低作用，并且在PI3K途径失控的异种移植模型中有效。在PI3Kα突变的MCF7.1异种移植模型中对这两种化合物进行了比较，发现当标准化进行暴露时具有同等效力。
• [EN] PYRROLIDINE GLYCOSIDASE INHIBITORS<br/>[FR] INHIBITEURS DE PYRROLIDINE GLYCOSIDASE
  申请人：ASCENEURON S A

  公开号：WO2020039027A1

  公开（公告）日：2020-02-27

  Compounds of formula (I) wherein A, W, R3b, Z and p have the meaning according to the claims can be employed, inter alia, for the treatment of tauopathies and Alzheimer's disease.

  式（I）中A、W、R3b、Z和p的含义如权利要求所述，可用于治疗tau病和阿尔茨海默病。
• [EN] PYRROLO[2,3-B]PYRIDINE CDK9 KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PYRROLO[2,3-B]PYRIDINE CDK9 KINASE
  申请人：ABBVIE INC

  公开号：WO2014139328A1

  公开（公告）日：2014-09-18

  Disclosed are compounds of Formula (IIa), wherein R1, R2, R3A, R3B, R3C, R3D, R3E, and R4 are as defined in the specification, and pharmaceutically acceptable salts thereof. The compounds may be used as agents in the treatment of diseases, including cancer. Also provided are pharmaceutical compositions comprising one or more compounds of Formula (IIa).

  公开的是Formula (IIa)的化合物，其中R1、R2、R3A、R3B、R3C、R3D、R3E和R4如规范中所定义，并且其药用盐。这些化合物可用作治疗疾病，包括癌症的药物。还提供了包含一个或多个Formula (IIa)化合物的药物组合物。