哌嗪-1-氨基甲酸叔丁酯 | 147081-80-9

• 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: 哌嗪-1-氨基甲酸叔丁酯
• 中文别名: 哌嗪-1-基氨甲酸叔丁酯
• 英文名称: tert-butyl piperazin-1-ylcarbamate
• 英文别名: tert-butyl piperazine-1-ylcarbamate；N-(1-piperazinyl)-tert-butoxycarboxamide；tert-butyl N-piperazin-1-ylcarbamate
• CAS: 147081-80-9
• 化学式: C₉H₁₉N₃O₂
• 分子量: 201.269
• InChiKey: MHKPBRDUFKYAGW-UHFFFAOYSA-N

物化性质

• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  53.6
• 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：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl piperazin-1-ylcarbamate
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: tert-Butyl piperazin-1-ylcarbamate
CAS number: 147081-80-9

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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: C9H19N3O2
Molecular weight: 201.3

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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.

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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：

  哌嗪-1-氨基甲酸叔丁酯 在 吡啶 、 盐酸 、 氯化亚砜 作用下， 以 甲苯 为溶剂， 生成 4-氯羰基-哌嗪-1-羧酸叔丁酯
  参考文献：
  名称：

  Cyclic amide derivatives

  摘要：

  公式（I）的环酰胺衍生物：##STR1## 其中，R1代表取代的烷基，取代的烯基，取代的氨基，取代的烷氧基，取代的烷硫基，取代的氨基甲酰基，取代的磺酰胺基或取代的酰胺基；环A代表具有5至7个碳原子的饱和环烷基或具有3至6个碳原子的含杂原子的饱和杂环基；R2代表氢原子，取代或未取代的烷基，取代或未取代的芳香族烃基或取代或未取代的杂环基；R3代表氢原子，由一般式R4O-表示的基团或由一般式R5（R6）N-表示的基团，其中，R4代表氢原子，取代或未取代的烷基，取代或未取代的芳香族烃基或取代或未取代的杂环基；R5和R6可以相同也可以不同，且每个代表氢原子，取代或未取代的烷基，取代或未取代的芳香族烃基或取代或未取代的杂环基。公式（I）的环酰胺衍生物具有强大和选择性的卡他普辛K抑制作用，并在口服给药时具有临床疗效。

  公开号：

  US06117870A1
• 作为产物：
  描述：

  benzyl 4-((tert-butoxycarbonyl)amino)piperazine-1-carboxylate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 甲醇 为溶剂， 以100 %的产率得到哌嗪-1-氨基甲酸叔丁酯
  参考文献：
  名称：

  从二硫代氨基甲酸盐到支链二硫代氨基甲酸盐：具有强效抗血吸虫活性的化合物

  摘要：

  血吸虫病或血吸虫病是由血吸虫属血吸虫引起的，在热带和亚热带地区造成相当大的健康和经济负担。这种传染病的治疗依赖于一种药物：吡喹酮 (PZQ)。因此，需要开发新的有效的抗血吸虫化合物。在我们之前的工作中，从药物双硫仑开始，我们开发了在低微摩尔范围内具有体外抗血吸虫活性的二硫代氨基甲酸盐。基于这些结果，我们在本研究中报告了结构相关的抗曼氏血吸虫的二硫代氨基甲酸盐的合成和生物学测试, 血吸虫的主要种类之一。总共检查了三个系列的二硫代氨基甲酸酯衍生物，我们发现N-无支链二硫代氨基甲酸酯的抗血吸虫活性随着进一步的N-取代而增加。文献中很少描述可比较的四取代二硫代氨基甲酸酯，因此建立了一条合成路线。由于复杂的合成，支链二硫代氨基甲酸酯（含有一个N-氨基哌嗪）被简化了，但所得支链二硫代氨基甲酸酯（含有一个 4-氨基哌啶）的活性要低得多。总之，获得了具有 5 µM 体外抗血吸虫活性的含二硫代氨基甲酸盐的化合物。

  DOI：

  10.1002/ardp.202200491

文献信息

• [EN] SUBSTITUTED PYRIDINES AS INHIBITORS OF DNMT1<br/>[FR] PYRIDINES SUBSTITUÉES EN TANT QU'INHIBITEURS DE DNMT1
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2017216726A1

  公开（公告）日：2017-12-21

  The invention is directed to substituted pyridine derivatives. Specifically, the invention is directed to compounds according to Formula (Iar): (Iar) wherein Yar, X1ar, X2ar, R1ar, R2ar, R3ar, R4ar and R5ar are as defined herein; or a pharmaceutically acceptable salt or prodrug thereof. The compounds of the invention are selective inhibitors of DNMT1 and can be useful in the treatment of cancer, pre-cancerous syndromes, beta hemoglobinopathy disorders, sickle cell disease, sickle cell anemia, and beta thalassemia, and diseases associated with DNMT1 inhibition. Accordingly, the invention is further directed to pharmaceutical compositions comprising a compound of the invention. The invention is still further directed to methods of inhibiting DNMT1 activity and treatment of disorders associated therewith using a compound of the invention or a pharmaceutical composition comprising a compound of the invention.

  该发明涉及取代吡啶衍生物。具体而言，该发明涉及符合以下式（Iar）的化合物：（Iar）其中Yar、X1ar、X2ar、R1ar、R2ar、R3ar、R4ar和R5ar如本文所定义；或其药学上可接受的盐或前药。该发明的化合物是DNMT1的选择性抑制剂，可用于治疗癌症、癌前综合征、β血红蛋白病、镰状细胞病、镰状细胞贫血、β地中海贫血以及与DNMT1抑制相关的疾病。因此，该发明进一步涉及包含该发明化合物的药物组合物。该发明还进一步涉及使用该发明化合物或包含该发明化合物的药物组合物抑制DNMT1活性和治疗相关疾病的方法。
• [EN] BICYCLIC COMPOUND AND USE THEREOF FOR INHIBITING SUV39H2<br/>[FR] COMPOSÉ BICYCLIQUE ET SON UTILISATION POUR INHIBER SUV39H2
  申请人：ONCOTHERAPY SCIENCE INC

  公开号：WO2017058503A1

  公开（公告）日：2017-04-06

  The present invention directs to a compound represented by formula (I).

  本发明涉及一种由化学式（I）表示的化合物。
• ANTIBODY DRUG CONJUGATES (ADCS) AND ANTIBODY PRODRUG CONJUGATES (APDCS) WITH ENZYMATICALLY CLEAVABLE GROUPS
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：US20180169256A1

  公开（公告）日：2018-06-21

  The present invention relates to novel binder-prodrug conjugates (APDCs) where binders are conjugated with inactive precursor compounds of kinesin spindle protein inhibitors, and to antibody-drug conjugates ADCs and to processes for producing these APDCs and ADCs.

  这项发明涉及新型结合物-前药偶联物（APDCs），其中结合物与动力蛋白纺锤体抑制剂的非活性前体化合物偶联，以及抗体药物偶联物ADCs以及制备这些APDCs和ADCs的方法。
• Design, synthesis and biological activity of N-(amino)piperazine-containing benzothiazinones against Mycobacterium tuberculosis
  作者：Apeng Wang、Shijie Xu、Yun Chai、Guimin Xia、Bin Wang、Kai Lv、Chao Ma、Dan Wang、Aoyu Wang、Xiaoyu Qin、Mingliang Liu、Yu Lu

  DOI：10.1016/j.ejmech.2021.113398

  日期：2021.6

  A series of novel benzothiazinone derivatives containing a N-(amino)piperazine moiety, based on the structure of WAP-1902 discovered in our lab, were designed and synthesized as new anti-TB agents. Many of the compounds exhibited excellent in vitro activity against both drug-sensitive MTB strain H37Rv and multidrug-resistant clinical isolates (MIC: < 0.016 μg/mL), and good safety index (CC50: >64 μg/mL)

  基于我们实验室发现的 WAP-1902 结构，我们设计并合成了一系列含有N -（氨基）哌嗪部分的新型苯并噻嗪酮衍生物作为新型抗结核药物。许多化合物对药物敏感的 MTB 菌株 H37Rv 和多药耐药临床分离株均表现出优异的体外活性（MIC：< 0.016 μg/mL），以及良好的安全指数（CC 50：>64 μg/mL）。特别是化合物1o显示出低 hERG 心脏毒性和可接受的口服药代动力学特征，表明其有潜力成为未来抗结核药物发现的先导化合物。
• Aminopiperazine derivatives
  申请人：Fujisawa Pharmaceutical Co., Ltd.

  公开号：US06291464B1

  公开（公告）日：2001-09-18

  This invention relates to new aminopiperazine derivatives having the potentiation of the cholinergic activity, etc., and represented by general formula [I]. wherein R1 is lower alkyl, etc., R2 is aryl, etc., A is or —SO2—, Q is —N═CH—, etc., X is lower alkylene, etc., and R3 and R4 are taken together to form lower alkylene, etc., and pharmaceutically acceptable salts thereof, to processes for preparation thereof and a pharmaceutical composition comprising the same.

  这项发明涉及具有胆碱能活性增强作用的新氨基哌嗪衍生物等，其通式表示为［I］。其中，R1为较低的烷基等，R2为芳基等，A为或—SO2—，Q为—N═CH—等，X为较低的烷基等，R3和R4一起形成较低的烷基等，以及其药学上可接受的盐，其制备方法和包括其的药物组成。