1-Cbz-3-哌啶酮 | 61995-20-8

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-Cbz-3-哌啶酮
• 中文别名: N-CBZ-3-哌啶酮；3-哌啶酮-1-甲酸苄酯；1-N-CBZ-3-哌啶酮；1-N-Cbz-3-哌啶酮；1-CBZ-3-哌啶酮
• 英文名称: N-(benzyloxycarbonyl)-3-piperidone
• 英文别名: benzyl 3-oxopiperidine-1-carboxylate；1-benzyloxycarbonyl-3-piperidone；3-oxo-piperidine-1-carboxylic acid benzyl ester；N-(Benzyloxycarbonyl)piperidin-3-one
• CAS: 61995-20-8
• 化学式: C₁₃H₁₅NO₃
• mdl: MFCD03001723
• 分子量: 233.267
• InChiKey: ALXLNFWWLXCXSK-UHFFFAOYSA-N

物化性质

• 沸点：
  384.1±42.0 °C(Predicted)
• 密度：
  1.212

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  46.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,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: Benzyl 3-oxopiperidine-1-carboxylate
Synonyms: 1-N-Cbz-3-Piperidone

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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: Benzyl 3-oxopiperidine-1-carboxylate
CAS number: 61995-20-8

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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: C13H15NO3
Molecular weight: 233.3

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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

制备方法

医药中间体。

用途简介

反应信息

• 作为反应物：
  描述：

  1-Cbz-3-哌啶酮 在 sodium tetrahydroborate 、 10 wt% Pd(OH)2 on carbon 、 三氟化硼乙醚 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 为溶剂， -78.0~55.0 ℃ 、172.37 kPa 条件下， 反应 20.0h， 生成 六氢-1H-氮杂卓-4-醇
  参考文献：
  名称：

  AZEPANE DERIVATIVES AND METHODS OF TREATING HEPATITIS B INFECTIONS

  摘要：

  本文提供了一些用于治疗HBV感染的化合物，以及其药物组合物和抑制、抑制或预防受试者HBV感染的方法。

  公开号：

  US20150225355A1
• 作为产物：
  描述：

  N-苄氧羰基-4-氨基丁酸 在 copper acetylacetonate 、 RO-CO-Cl (R = Bn or i-Bu) 、 三乙胺 作用下， 以 四氢呋喃 、 乙醚 、 苯 为溶剂， 反应 6.0h， 生成 1-Cbz-3-哌啶酮
  参考文献：
  名称：

  Intramolecular N–H insertion of α-diazocarbonyls catalyzed by Cu(acac)2: An efficient route to derivatives of 3-oxoazetidines, 3-oxopyrrolidines and 3-oxopiperidines

  摘要：

  Cu(acac)2被发现是羧烯体催化的分子内N–H插入反应的高效催化剂。在以Cu(acac)2为催化剂的重氮分解反应中，羧烯体的竞争性分子内C–H插入并不是一个问题。该反应以中到好的产率提供了3-氧杂环丁烷、3-氧杂环戊烷和3-氧杂环己烷的衍生物。

  DOI：

  10.1039/a903722e

文献信息

• [EN] BRUTON'S TYROSINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA TYROSINE KINASE DE BRUTON
  申请人：PFIZER

  公开号：WO2014068527A1

  公开（公告）日：2014-05-08

  Disclosed herein are compounds that form covalent bonds with Bruton's tyrosine kinase (BTK). Methods for the preparation of the compounds are disclosed. Also disclosed are pharmaceutical compositions that include the compounds. Methods of using the BTK inhibitors are disclosed, alone or in combination with other therapeutic agents, for the treatment of autoimmune diseases or conditions, heteroimmune diseases or conditions, cancer, including lymphoma, and inflammatory diseases or conditions. (Formula I)

  本文披露了一种与Bruton's酪氨酸激酶（BTK）形成共价键的化合物。公开了制备这些化合物的方法。还披露了包括这些化合物的药物组合物。公开了使用BTK抑制剂的方法，单独或与其他治疗剂联合治疗自身免疫疾病或症状、异源免疫疾病或症状、癌症，包括淋巴瘤，以及炎症性疾病或症状的方法。 (化学式I)
• Convenient Preparation of Cyclic Acetals, Using Diols, TMS-Source, and a Catalytic Amount of TMSOTf
  作者：Masaaki Kurihara、Wataru Hakamata

  DOI：10.1021/jo020471z

  日期：2003.5.1

  amount of trimethylsilyl trifluoromethanesulfonate (TMSOTf), carbonyl compounds are converted to acetals in good yields under mild conditions. This procedure, which was carried out without synthesizing the silylated diols, is a more convenient adaptation of Noyori's method. This acetalization applies to not only simple but also conjugated carbonyl compounds. Moreover, various TMS compounds, including

  通过使用二醇，烷氧基硅烷和催化量的三甲基甲硅烷基三氟甲磺酸盐（TMSOTf），羰基化合物可以在温和的条件下以高收率转化为乙缩醛。在不合成甲硅烷基化二醇的情况下进行的该方法是Noyori方法的更方便的改编。该缩醛化不仅适用于简单的羰基化合物，而且适用于共轭的羰基化合物。而且，包括固相负载的化合物在内的各种TMS化合物代替烷氧基硅烷对于该方法都是有效的。
• PIPERIDINE DERIVATIVES
  申请人：Kolczewski Sabine

  公开号：US20100197715A1

  公开（公告）日：2010-08-05

  The present invention relates to a compound of formula I wherein R 1 , R 2 , and Ar are as defined herein or to a pharmaceutically acceptable acid addition salt, to a racemic mixture, or to its corresponding enantiomer and/or optical isomer thereof. These compounds and their pharmaceutical compositions are useful in the treatment of neurological and neuropsychiatric disorders.

  本发明涉及式I的化合物，其中R1、R2和Ar定义如本文中所述，或涉及一种药物可接受的酸性加成盐，或涉及其相应的对映体和/或光学异构体。这些化合物及其药物组合物可用于治疗神经和神经精神障碍。
• Catalytic Ring Expansions of Cyclic Alcohols Enabled by Proton-Coupled Electron Transfer
  作者：Kuo Zhao、Kenji Yamashita、Joseph E. Carpenter、Trevor C. Sherwood、William R. Ewing、Peter T. W. Cheng、Robert R. Knowles

  DOI：10.1021/jacs.9b03973

  日期：2019.6.5

  the modular ring expansion of cyclic aliphatic alcohols. In this work, proton-coupled electron transfer activation of an allylic alcohol substrate affords an alkoxy radical intermediate that undergoes subsequent C-C bond cleavage to furnish an enone and a tethered alkyl radical. Recombination of this alkyl radical with the revealed olefin acceptor in turn produces a ring-expanded ketone product. The

  我们在这里报告了一种用于环状脂肪醇模块化扩环的催化方法。在这项工作中，烯丙醇底物的质子耦合电子转移活化提供烷氧基自由基中间体，该中间体经历随后的 CC 键断裂以提供烯酮和系链烷基自由基。该烷基与暴露的烯烃受体的重组又产生扩环的酮产物。这种 CC 键形成事件的区域选择性可以通过烯烃底物上的取代基可靠地控制，提供了一种以选择性方式将简单的 N 元环底物转化为 n+1 或 n+2 环加合物的方法。
• [EN] GCN2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE GCN2 ET LEURS UTILISATIONS
  申请人：MERCK PATENT GMBH

  公开号：WO2019148132A1

  公开（公告）日：2019-08-01

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用它们的方法。