1-BOC-4-氰甲基哌嗪 | 77290-31-4

• 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-BOC-4-氰甲基哌嗪
• 中文别名: 1-Boc-4-氰基甲基哌嗪
• 英文名称: tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
• CAS: 77290-31-4
• 化学式: C₁₁H₁₉N₃O₂
• mdl: MFCD06795916
• 分子量: 225.291
• InChiKey: OJUKCGDZZNLDPC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.818
• 拓扑面积：
  56.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,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-Boc-4-cyanomethyl piperazine
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-Boc-4-cyanomethyl piperazine
CAS number: 77290-31-4

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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: C11H19N3O2
Molecular weight: 225.3

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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：

  1-BOC-4-氰甲基哌嗪 在 盐酸 、 甲醇 、 盐酸羟胺 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 29.0h， 生成 (4-((5-((1H-indol-3-yl)methyl)-1,2,4-oxadiazol-3-yl)methyl)piperazin-1-yl)(phenyl)methanone
  参考文献：
  名称：

  通过激活 Nrf2 抗氧化途径设计、合成和生物评价海洋 phidianidine 衍生的抗氧化 ldl 诱导的内皮损伤的衍生物

  摘要：

  抑制氧化低密度脂蛋白（oxLDL）诱导的血管内皮细胞（VEC）损伤是治疗动脉粥样硬化的有效策略之一。在本研究中，设计、合成了一系列受海洋 phidianidine 启发的新型吲哚-1,2,4-恶二唑，并评估了它们对 oxLDL 诱导的 VEC 损伤的作用。其中，化合物D-6表现出最有效的保护活性，被发现可抑制oxLDL诱导的细胞凋亡以及VECs中ICAM-1和VCAM-1的表达。机制研究表明，D-6可以触发 Nrf2 核转位，随后导致 Nrf2 靶基因 HO-1 的表达增加。同时，D-6抑制由oxLDL诱导的ROS水平的增加和NF-κB的核转位。重要的是，Nrf2 敲低减弱了D-6对 oxLDL 诱导的细胞凋亡、ROS 产生和 NF-κB 核转位的抑制作用。总的来说，我们的研究表明，化合物D-6通过激活 Nrf2/HO-1 抗氧化途径来保护免受 oxLDL 诱导的内皮损伤。

  DOI：

  10.1016/j.bioorg.2022.105606
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 potassium carbonate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 5.0h， 生成 1-BOC-4-氰甲基哌嗪
  参考文献：
  名称：

  设计，合成和评估一系列新的由吡唑并[1,5-取代的1,2,4-恶二唑-3-基甲基哌嗪-1-基衍生的羧酰胺，磺酰胺，脲和硫脲的抗癌性能。 a]嘧啶衍生物

  摘要：

  摘要设计并合成了由吡唑并[1,5- a ]嘧啶类似物取代的1,2,4-恶二唑-3-基甲基-哌嗪-1-基衍生的一系列新型羧酰胺，磺酰胺，脲和硫脲。新合成的化合物通过1 H NMR，13 C NMR，ESI-MS和IR进行表征，并通过MTT分析测试其体外抗增殖活性。在这二十种衍生物中，五种化合物对HeLa细胞系显示出良好的抗癌活性。这些均优于具有小于10微克/厘米3的IC 50相比时，用30微克/平方厘米市售抗癌药物紫杉醇3的IC 50对Hela细胞系。 图形概要

  DOI：

  10.1007/s00706-016-1723-9

文献信息

• [EN] NOVEL PYRROLIDINE DERIVED BETA 3 ADRENERGIC RECEPTOR AGONISTS<br/>[FR] NOUVEAUX AGONISTES DU RÉCEPTEUR ß3-ADRÉNERGIQUE DÉRIVÉS DE LA PYRROLIDINE
  申请人：MERCK SHARP & DOHME

  公开号：WO2012012314A1

  公开（公告）日：2012-01-26

  The present invention provides compounds of Formula (I), pharmaceutical compositions thereof, and methods of using the same in the treatment or prevention of diseases mediated by the activation of β3-adrenoceptor. (I).

  本发明提供了式(I)的化合物，其药物组成物以及使用这些化合物在治疗或预防由β3-肾上腺素受体激活介导的疾病的方法。
• DIKETO-PIPERAZINE AND PIPERIDINE DERIVATIVES AS ANTIVIRAL AGENTS
  申请人：Wang Tao

  公开号：US20070249579A1

  公开（公告）日：2007-10-25

  This disclosure provides compounds having drug and bio-affecting properties, their pharmaceutical compositions and method of use. In particular, the disclosure is concerned with diketo piperazine and piperadine derivatives that possess unique antiviral activity. More particularly, the present disclosure relates to compounds useful for the treatment of HIV and AIDS.

  本公开提供具有药物和生物影响特性的化合物，它们的药物组合物和使用方法。具体而言，该公开涉及具有独特抗病毒活性的二酮哌嗪和哌啶衍生物。更具体地说，本公开涉及用于治疗艾滋病毒和艾滋病的化合物。
• [EN] BENZODIOXANES FOR INHIBITING LEUKOTRIENE PRODUCTION<br/>[FR] BENZODIOXANNES POUR INHIBER LA PRODUCTION DE LEUCOTRIÈNES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013134226A1

  公开（公告）日：2013-09-12

  The present invention relates to compounds of formula (I) wherein R1 to R3, A, X and n are as defined herein. The compounds of formula (I) are useful as inhibitors of leukotriene A4 hydrolase (LTA4H) and treating LTA4H related disorder. The present invention also relates to pharmaceutical compositions comprising the compounds of formula (I), methods of using these compounds in the treatment of various diseases and disorders, and processes for preparing these compounds.

  本发明涉及式（I）的化合物，其中R1至R3，A，X和n如本文所定义。式（I）的化合物可用作白三烯A4水解酶（LTA4H）的抑制剂，并用于治疗与LTA4H相关的疾病。本发明还涉及包含式（I）化合物的药物组合物，使用这些化合物治疗各种疾病和疾病的方法，以及制备这些化合物的方法。
• BENZODIOXANE INHIBITORS OF LEUKOTRIENE PRODUCTION FOR COMBINATION THERAPY
  申请人：BYLOCK Lars Anders

  公开号：US20130236468A1

  公开（公告）日：2013-09-12

  The present invention relates to a combination comprising compounds of formula (I): wherein R 1 to R 3 , A, X and n are as defined herein, and an additional active agent. The present invention also relates to pharmaceutical compositions comprising these combinations, and methods of using these combinations to treat various diseases and disorders.

  本发明涉及一种组合物，包括式（I）的化合物： 其中R1至R3，A，X和n如本文所定义，并且另外包括一种活性剂。本发明还涉及包括这些组合物的药物组合物，以及使用这些组合物治疗各种疾病和疾病的方法。
• Quinazoline derivatives with anti-tumour activity
  申请人：AstraZeneca AB

  公开号：US20040048881A1

  公开（公告）日：2004-03-11

  The invention concerns quinazoline derivatives of Formula I 1 wherein each of m, R 1 , n, R 2 and R 3 have any of the meanings defined in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use as an anti-invasive agent in the containment and/or treatment of solid tumour disease.

  这项发明涉及式I的喹唑啉衍生物，其中m、R1、n、R2和R3中的每一个具有描述中定义的任意含义；它们的制备方法，含有它们的药物组合物以及它们在制造用作抗侵袭剂的药物的过程中在固体肿瘤疾病的控制和/或治疗中的使用。