2-(3-哌啶基)乙酸乙酯 | 64995-88-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 2-(3-哌啶基)乙酸乙酯
• 中文别名: 3-哌啶乙酸乙酯
• 英文名称: ethyl 2-(piperidin-3-yl)acetate
• 英文别名: ethyl piperidin-3-ylacetate；ethyl 2-piperidin-3-ylacetate
• CAS: 64995-88-6
• 化学式: C₉H₁₇NO₂
• 分子量: 171.239
• InChiKey: RJFIWCWTENIBKC-UHFFFAOYSA-N

物化性质

• 熔点：
  90 °C(Solv: hexane (110-54-3); benzene (71-43-2)(4:1))
• 沸点：
  53-56°C/0.08mm
• 密度：
  1.0131 g/cm3(Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933399090
• 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: 2-(Piperidin-3-yl)-acetic acid ethyl ester
Synonyms: Ethyl 2-(3-Piperidyl)acetate

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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: 2-(Piperidin-3-yl)-acetic acid ethyl ester
CAS number: 64995-88-6

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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, refrigerated.
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: C9H17NO2
Molecular weight: 171.2

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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：

  2-(3-哌啶基)乙酸乙酯 在 lithium hydroxide monohydrate 、 水 、 potassium carbonate 作用下， 以 N-甲基吡咯烷酮 、 甲醇 为溶剂， 反应 34.0h， 生成 (1-{2-methoxy-6-[2-(4-trifluoromethoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-piperidin-3-yl)-acetic acid
  参考文献：
  名称：

  [EN] A SUBSTITUTED PYRIMIDINE AS A PROSTAGLANDIN D2 RECEPTOR ANTAGONIST
  [FR] PYRIMIDINE SUBSTITUÉE EN TANT QU'ANTAGONISTE DU RÉCEPTEUR D2 DE PROSTAGLANDINES

  摘要：

  本发明涉及一种如下所述的式（I）的2,6-取代-4-单取代氨基吡啶啉化合物，或其对映体，或其酯前药或其药学上可接受的盐，或包含这种化合物的药物组合物。该发明还包括通过给予这种化合物的药学有效量治疗患者的方法。

  公开号：

  WO2011115943A1
• 作为产物：
  描述：

  3-吡啶乙酸乙酯 在 platinum(IV) oxide 、 氢气 作用下， 以 溶剂黄146 为溶剂， 80.0 ℃ 、827.39 kPa 条件下， 反应 0.67h， 以98%的产率得到2-(3-哌啶基)乙酸乙酯
  参考文献：
  名称：

  Microwave-Assisted Hydrogenation of Pyridines

  摘要：

  我们使用一种市售设备在微波介电加热下控制氢气的引入，开发了一种将取代吡啶转化为相应哌啶的程序。在标准条件下，需要24-48小时才能还原的底物，在40分钟内甚至更短的时间内就完成了完全还原。此外，所述还原过程在立体选择性方面与在室温下进行的相应反应一样。

  DOI：

  10.1055/s-2008-1072717

文献信息

• [EN] TRICYCLIC HETEROCYCLIC COMPOUNDS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES TRICYCLIQUES
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2011059784A1

  公开（公告）日：2011-05-19

  Disclosed are compounds of Formula (I) or stereoisomers or salts thereof, wherein: X1, X2, X3, W, Q1, Q2, and G2 are defined herein. Also disclosed are methods of using such compounds as selective agonists for G protein-coupled receptor S1P1, and pharmaceutical compositions comprising such compounds. These compounds are useful in treating, preventing, or slowing the progression of diseases or disorders in a variety of therapeutic areas, such as autoimmune diseases and vascular disease.

  揭示了Formula (I)的化合物或其立体异构体或盐，其中：X1、X2、X3、W、Q1、Q2和G2在此处被定义。还揭示了将这些化合物用作G蛋白偶联受体S1P1的选择性激动剂的方法，以及包含这些化合物的药物组合物。这些化合物在治疗、预防或减缓多种治疗领域的疾病或疾病的进展方面是有用的，如自身免疫疾病和血管疾病。
• CHEMOKINE RECEPTOR MODULATORS AND USES THEREOF
  申请人：FLX Bio, Inc.

  公开号：US20180072743A1

  公开（公告）日：2018-03-15

  Disclosed herein, inter alia, are compounds and methods of use thereof for the modulation of chemokine receptor activity.

  披露的内容包括但不限于，用于调节趋化因子受体活性的化合物及其使用方法。
• Beta lactam compounds and their use as inhibitors of tryptase
  申请人：Bristol-Myers Squibb Co.

  公开号：US06335324B1

  公开（公告）日：2002-01-01

  Compounds of the formulas: are disclosed. These compounds inhibit tryptase as well as other enzyme systems or are selective tryptase inhibitors and are useful as antiinflammatory agents particularly in the treatment of chronic asthma.

  这些化合物的结构式已被披露。这些化合物抑制色胺酸蛋白酶以及其他酶系统，或者是选择性色胺酸蛋白酶抑制剂，并且在特别是治疗慢性哮喘方面作为抗炎药物是有用的。
• Immunopotentiator agents
  申请人：Eli Lilly and Company

  公开号：US06664271B1

  公开（公告）日：2003-12-16

  Novel compounds and methods for preparing same, immunopotentiating compositions, and a method for potentiating the immune system of a host animal. The method comprises administering to the animal an effective amount of an immunopotentiating compound of Formula I or Formula II, or a physiologically acceptable salt.

  新化合物和制备方法，免疫增强组合物，以及增强宿主动物免疫系统的方法。该方法包括向动物施用公式I或公式II的免疫增强化合物或生理上可接受的盐的有效量。
• Structure–Reactivity Relationships on Substrates and Inhibitors of the Lysine Deacylase Sirtuin 2 from <i>Schistosoma mansoni</i> (<i>Sm</i>Sirt2)
  作者：Daria Monaldi、Dante Rotili、Julien Lancelot、Martin Marek、Nathalie Wössner、Alessia Lucidi、Daniela Tomaselli、Elizabeth Ramos-Morales、Christophe Romier、Raymond J. Pierce、Antonello Mai、Manfred Jung

  DOI：10.1021/acs.jmedchem.9b00638

  日期：2019.10.10

  vitro screening of the GSK Kinetobox library and structure–activity relationships of identified hits led to the first SmSirt2 inhibitors with activity in the low micromolar range. Several SmSirt2 inhibitors showed potency against both larval schistosomes (viability) and adult worms (pairing, egg laying) in culture without general toxicity to human cancer cells.

  目前可用于治疗被忽视的血吸虫病的唯一药物是吡喹酮，耐药性的出现使得对新型治疗剂的研究变得必要和紧迫。为此，靶向曼氏血吸虫表观遗传酶（其调节寄生虫的生命周期）作为一种有前途的方法应运而生。由于人类sirtuin抑制剂对寄生虫存活和繁殖的强烈影响，血吸虫sirtuins被认为是潜在的治疗靶标。曼氏沙门氏菌sirtuin 2（Sm Sirt2）的合成底物的体外测试和肉豆蔻酰化肽的动力学实验证明赖氨酸长链脱酰作用是固有的SmSirt2活性除其首次已知的脱乙酰基酶活性外。对GSK Kinetobox文库进行集中的体外筛选以及已确定的基因敲击物的构效关系，导致了首批具有低微摩尔范围活性的Sm Sirt2抑制剂。几种Sm Sirt2抑制剂在培养中显示出对幼虫血吸虫（存活力）和成虫（配对，产卵）的效力，而对人癌细胞没有一般毒性。