1-(N-Boc-氨乙基)哌嗪 | 140447-78-5

• 物质功能分类: 医药中间体 - 原料药中间体
• 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: 1-(N-Boc-氨乙基)哌嗪
• 中文别名: 2-哌嗪-1-基乙基氨基甲酸叔丁酯；1-(2-N-Boc-氨乙基)哌嗪；1-[2-(BOC-氨基)乙基]哌嗪；1-[2-(Boc-氨基)乙基]哌嗪；1-N-Boc-氨乙基哌嗪
• 英文名称: tert-butyl (2-(piperazin-1-yl)ethyl)carbamate
• 英文别名: tert-butyl N-(2-piperazin-1-ylethyl)carbamate；1((2-N-Boc-amino)ethyl)piperazine；1-(N-Boc-aminoethyl)piperazine；1-(2-N-Boc-aminoethyl)piperazine
• CAS: 140447-78-5
• 化学式: C₁₁H₂₃N₃O₂
• 分子量: 229.323
• InChiKey: VPOIPCJBJNWHSJ-UHFFFAOYSA-N

物化性质

• 沸点：
  357.2±27.0 °C(Predicted)
• 密度：
  1.014±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  16
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  53.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26
• 危险类别码：
  R36/37/38
• 海关编码：
  2933599090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-2-N-Boc-(aminoethyl)-piperazine
Synonyms: tert-butyl 2-(piperazin-1-yl)ethylcarbamate

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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: 1-2-N-Boc-(aminoethyl)-piperazine
CAS number: 140447-78-5

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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: C11H23N3O2
Molecular weight: 229.3

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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

制备方法与用途

用途

1-(N-Boc-氨乙基)哌嗪属于哌嗪类衍生物，可用作医药中间体。

制备

1-(N-Boc-氨乙基)哌嗪可通过两种方法制备：一是以1-苄基哌嗪为原料经过两步反应得到；二是以1-(2-羟基乙基)哌嗪为原料通过四步反应得到。

反应信息

• 作为反应物：
  描述：

  1-(N-Boc-氨乙基)哌嗪 在 potassium carbonate 、 三乙胺 、 三氟乙酸 、 sodium iodide 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 51.0h， 生成 (5Z)-2-[2-[4-[2-[[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]ethyl]piperazin-1-yl]ethylimino]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
  参考文献：
  名称：

  Design and synthesis of novel bis-thiazolone derivatives as micromolar CDC25 phosphatase inhibitors: Effect of dimerisation on phosphatase inhibition

  摘要：

  CDC25 phosphatases are involved in deregulated cell cycle progression and tumor development with poor prognosis. Among the most potent CDC25 inhibitors, quinonoid-based derivatives have been extensively studied. Dimerisation of heterocyclic quinones has led to IRC-083864, a bis-quinone compound with increased CDC25B inhibitory activity. Thirty-one bis-thiazolone derivatives were synthesized and assayed for CDC25 inhibitory activity. Most of the dimers displayed enhanced inhibitory activities with micromolar IC50 values lower than that observed for each thiazolone scaffold separately. Moreover, most of these compounds were selective CDC25 inhibitors. Dimer 40 showed an IC50 value of 2.9 mu M and could inhibit CDC25 activity without generating reactive oxygen species which is likely to occur with quinone-based inhibitors. Molecular docking studies suggested that the dimers could bind simultaneously to the active site and the inhibitor binding pocket. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.072
• 作为产物：
  描述：

  N-Boc-溴乙胺 在 5%-palladium/activated carbon 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 乙腈 为溶剂， 65.0 ℃ 、101.33 kPa 条件下， 反应 18.0h， 生成 1-(N-Boc-氨乙基)哌嗪
  参考文献：
  名称：

  [EN] COMPOSITIONS AND METHODS FOR THE TREATMENT OF HUMAN IMMUNODEFICIENCY VIRUS
  [FR] COMPOSITIONS ET PROCÉDÉS POUR LE TRAITEMENT DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE

  摘要：

  公开号：

  WO2020252393A8

文献信息

• Macrocyclic MCL-1 inhibitors and methods of use
  申请人：AbbVie Inc.

  公开号：US20190055264A1

  公开（公告）日：2019-02-21

  The present disclosure provides for compounds of Formula (I) wherein A 2 , A 3 , A 4 , A 6 , A 7 , A 8 , A 15 , R A , R 5 , R 9 , R 10A , R 10B , R 11 , R 12 , R 13 , R 14 , R 16 , W, X, and Y have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents for the treatment of diseases and conditions, including cancer. Also provided are pharmaceutical compositions comprising compounds of Formula (I).

  本公开提供了Formula (I)的化合物，其中A2、A3、A4、A6、A7、A8、A15、RA、R5、R9、R10A、R10B、R11、R12、R13、R14、R16、W、X和Y具有规范中定义的任何值，以及其药学上可接受的盐，可用作治疗疾病和病况的药物，包括癌症。还提供了包含Formula (I)化合物的药物组合物。
• [EN] TARGETED THERAPEUTICS<br/>[FR] THÉRAPEUTIQUE CIBLÉE
  申请人：SYNTA PHARMACEUTICALS CORP

  公开号：WO2015038649A1

  公开（公告）日：2015-03-19

  The present invention provides pharmacological compounds including an effector moiety conjugated to a binding moiety that directs the effector moiety to a biological target of interest. Likewise, the present invention provides compositions, kits, and methods (e.g., therapeutic, diagnostic, and imaging) including the compounds. The compounds can be described as a protein interacting binding moiety-drug conjugate (SDC-TRAP) compounds, which include a protein interacting binding moiety and an effector moiety. For example, in certain embodiments directed to treating cancer, the SDC-TRAP can include an Hsp90 inhibitor conjugated to a cytotoxic agent as the effector moiety.

  本发明提供了包括与将效应子导向至感兴趣的生物靶点的结合基团共轭的药理化合物。同样，本发明提供了包括这些化合物的组合物、试剂盒和方法（例如治疗、诊断和成像）。这些化合物可以被描述为蛋白质相互作用结合基团-药物共轭（SDC-TRAP）化合物，其中包括蛋白质相互作用结合基团和效应子。例如，在针对治疗癌症的某些实施方式中，SDC-TRAP可以包括Hsp90抑制剂共轭到细胞毒性药剂作为效应子。
• Indomethacin-based PROTACs as pan-coronavirus antiviral agents
  作者：Jenny Desantis、Beatrice Mercorelli、Marta Celegato、Federico Croci、Alessandro Bazzacco、Massimo Baroni、Lydia Siragusa、Gabriele Cruciani、Arianna Loregian、Laura Goracci

  DOI：10.1016/j.ejmech.2021.113814

  日期：2021.12

  and biological evaluation of a series of INM-based PROTACs endowed with antiviral activity against a panel of human CoVs, including different SARS-CoV-2 strains. Two PROTACs showed a strong improvement in antiviral potency compared to INM. Molecular modelling studies support human PGES-2 as a potential target of INM-based antiviral PROTACs, thus paving the way toward the development of host-directed anti-CoVs

  吲哚美辛 (INM) 是一种众所周知的非甾体类抗炎药，最近因其在针对严重急性呼吸系统综合症冠状病毒-2 (SARS-CoV-2) 的药物再利用研究中证明的抗病毒活性而受到关注。尽管尚未完全了解 INM 的作用机制，但最近的研究表明它在冠状病毒 (CoV) 复制周期的早期阶段起作用。此外，一项蛋白质组学研究报告称，INM 的抗 SARS-CoV-2 活性也可归因于其抑制人前列腺素 E 合酶 2 型 (PGES-2) 的能力，PGES-2 是一种与 SARS-CoV 相互作用的宿主蛋白-2 NSP7 蛋白。尽管 INM 不能有效抑制 SARS-CoV-2 在受感染的 Vero E6 细胞中的复制，在这里，我们首次探索了蛋白水解靶向嵌合体 (PROTACs) 技术的应用，以开发更有效的具有抗 CoV 活性的 INM 衍生 PROTACs。在这项研究中，我们报告了一系列基于 INM 的 PROTAC
• [EN] ASPARAGINE DERIVATIVES AND METHODS OF USING SAME<br/>[FR] DÉRIVÉS D'ASPARAGINE ET LEURS PROCÉDÉS D'UTILISATION
  申请人：SENDA BIOSCIENCES INC

  公开号：WO2021252640A1

  公开（公告）日：2021-12-16

  The present disclosure relates to compounds of formulas (A) and (I), pharmaceutically acceptable salts thereof, and solvates of any of the foregoing, pharmaceutical compositions comprising the same, methods of preparing the same, intermediate compounds useful for preparing the same, and methods for treating or prophylaxis of diseases, in particular cancer, such as colorectal cancer, using the same.

  本公开涉及式（A）和（I）的化合物，其药学上可接受的盐，以及任何上述化合物的溶剂化合物，包括相同的药物组合物，制备相同的方法，用于制备相同的中间化合物，以及使用相同的方法治疗或预防疾病，特别是癌症，如结直肠癌。
• [EN] BIS-PYRIDYLPYRIDONES AS MELANIN-CONCENTRATING HORMONE RECEPTOR 1 ANTAGONISTS<br/>[FR] BIS-PYRIDYLPYRIDONES EN TANT QU'ANTAGONISTES DU RÉCEPTEUR DE L'HORMONE DE MÉLANO-CONCENTRATION
  申请人：GLAXOSMITHKLINE LLC

  公开号：WO2010141538A1

  公开（公告）日：2010-12-09

  The invention provides novel bis-pyridylpyridones which are antagonists at the melanin-concentrating hormone receptor 1 (MCHR1 ), pharmaceutical compositions containing them, processes for their preparation, and their use in therapy and for the treatment of obesity and diabetes.

  这项发明提供了新型的双吡啶基吡啉酮，它们是黑素浓集激素受体1（MCHR1）的拮抗剂，包含它们的药物组合物，它们的制备方法，以及它们在治疗和治疗肥胖和糖尿病中的用途。