吡啶-4-乙酸 | 73415-84-6

• 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 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 吡啶-4-乙酸
• 中文别名: 2-(哌啶-4-基)乙酸盐酸盐；哌啶-4-乙酸；哌啶-4-乙酸盐酸盐；4-哌啶乙酸盐酸盐
• 英文名称: 2-(piperidin-4-yl)acetic acid hydrochloride
• 英文别名: 2-Piperidin-1-ium-4-ylacetic acid;chloride
• CAS: 73415-84-6
• 化学式: C₇H₁₃NO₂*ClH
• mdl: MFCD03414187
• 分子量: 179.647
• InChiKey: IYDUFJOXYMLYNM-UHFFFAOYSA-N

物化性质

• 熔点：
  158-159 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -2.4
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  49.3
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Piperidineacetic acid, HCl
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H318: Causes serious eye damage
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 4-Piperidineacetic acid, HCl
CAS number: 73415-84-6

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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.
Storage: Store in closed vessels.

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H13NO2.ClH
Molecular weight: 179.6

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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, hydrogen chloride.

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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：

  吡啶-4-乙酸 在 氯化亚砜 作用下， 反应 1.17h， 生成 2-(1-乙酰基-4-哌啶基)乙酰氯
  参考文献：
  名称：

  Central Cholinergic Agents. IV. Synthesis and Acetylcholinesterase Inhibitory Activities of .OMEGA.-(N-Ethyl-N-(phenylmethyl)amino)-1-phenyl-1-alkanones and Their Analogues with Partial Conformational Restriction.

  摘要：

  乙酰胆碱酯酶（AChE）抑制剂的设计是基于酶的活性位点的工作假设。这些化合物被测试了其对AChE的抑制活性，ω-[N-乙基-N-(苯甲基)氨基]-1-苯基-1-烷酮（3）被发现是有效的抑制剂。为了研究构象部分限制对AChE抑制的影响，制备了3的各种类似物。具有强效AChE抑制的化合物进一步评估了其中心选择性：中心作用（在T型迷宫交替任务中改善斯科波拉明诱导的记忆损害的效果）与外周作用的比率。

  DOI：

  10.1248/cpb.41.529
• 作为产物：
  描述：

  4-吡啶乙酸盐酸盐 在 platinum(IV) oxide 氢气 、 溶剂黄146 作用下， 40.0~45.0 ℃ 、101.32 kPa 条件下， 生成 吡啶-4-乙酸
  参考文献：
  名称：

  Central Cholinergic Agents. IV. Synthesis and Acetylcholinesterase Inhibitory Activities of .OMEGA.-(N-Ethyl-N-(phenylmethyl)amino)-1-phenyl-1-alkanones and Their Analogues with Partial Conformational Restriction.

  摘要：

  乙酰胆碱酯酶（AChE）抑制剂的设计是基于酶的活性位点的工作假设。这些化合物被测试了其对AChE的抑制活性，ω-[N-乙基-N-(苯甲基)氨基]-1-苯基-1-烷酮（3）被发现是有效的抑制剂。为了研究构象部分限制对AChE抑制的影响，制备了3的各种类似物。具有强效AChE抑制的化合物进一步评估了其中心选择性：中心作用（在T型迷宫交替任务中改善斯科波拉明诱导的记忆损害的效果）与外周作用的比率。

  DOI：

  10.1248/cpb.41.529
• 作为试剂：
  描述：

  2-[(3R,5S)-1-(3-acetoxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetic acid 、 吡啶-4-乙酸 在 吡啶-4-乙酸 作用下， 以88.4的产率得到拉帕司他
  参考文献：
  名称：

  Highly Selective Novel Amidation Method

  摘要：

  本发明提供了一种工业生产方法，该方法具有短工艺流程，高产率，用廉价的缩合剂进行功能基选择性反应，不需要通过酯化来保护羧基，即将羧酸和三级羧酸卤化物反应得到羧酸酐，然后与具有羧基的脂环状二级胺反应。

  公开号：

  US20070238721A1

文献信息

• [EN] COMPOUNDS USEFUL AS CSF1 MODULATORS<br/>[FR] COMPOSÉS UTILES EN TANT QUE MODULATEURS DU FACTEUR 1 DE STIMULATION DE COLONIES
  申请人：REDX PHARMA PLC

  公开号：WO2016051193A1

  公开（公告）日：2016-04-07

  This invention relates to novel compounds and to pharmaceutical compositions comprising the novel compounds. More specifically, the invention relates to compounds useful as Colony Stimulating Factor 1 Receptor (cFMS) modulators (e.g. cFMS inhibitors). This invention also relates to processes for preparing the compounds, uses of the compounds in treatment and methods of treatment employing the compounds. Specifically, the invention relates to the use of the compounds for the treatment of cancer and autoimmune diseases.

  这项发明涉及新颖化合物以及包含这些新颖化合物的药物组合物。更具体地，该发明涉及用作集落刺激因子1受体（cFMS）调节剂（例如cFMS抑制剂）的化合物。这项发明还涉及制备这些化合物的方法，这些化合物在治疗中的用途以及利用这些化合物进行治疗的方法。具体而言，该发明涉及利用这些化合物治疗癌症和自身免疫性疾病。
• [EN] ROR NUCLEAR RECEPTOR MODULATORS<br/>[FR] MODULATEURS DES RÉCEPTEURS NUCLÉAIRES ROR
  申请人：ABBVIE INC

  公开号：WO2016198908A1

  公开（公告）日：2016-12-15

  The invention provides compounds of Formula (I) pharmaceutically acceptable salts, pro-drugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variable are defined herein. The compounds of the invention are useful for treating immunological conditions.

  本发明提供了式(I)化合物的药物可接受的盐、前药、生物活性代谢物、立体异构体和它们的同分异构体，其中变量如本文所述定义。本发明的化合物用于治疗免疫性疾病。
• [EN] BIFUNCTIONAL COMPOUNDS FOR THE TREATMENT OF CANCER<br/>[FR] COMPOSÉS BIFONCTIONNELS POUR LE TRAITEMENT DU CANCER
  申请人：HOFFMANN LA ROCHE

  公开号：WO2021083949A1

  公开（公告）日：2021-05-06

  The invention provides bifunctional compounds of formula (I) or a pharmaceutically acceptable salt thereof. Formula (I). The compounds cause the degradation of SMARCA2 via the targeted ubiquination of SMARCA2 protein and subsequent proteasomal degradation and are thus useful for the treatment of cancer. The targeting ligand is of formula (TL).

  该发明提供了式（I）的双功能化合物或其药用可接受的盐。式（I）。这些化合物通过靶向泛素化SMARCA2蛋白并随后的蛋白酶体降解来导致SMARCA2的降解，因此对于癌症的治疗是有用的。靶向配体的化学式为（TL）。
• [EN] HIGHLY SELECTIVE NOVEL AMIDATION METHOD<br/>[FR] PROCÉDÉ D'UNE NOUVELLE AMIDATION TRÈS SÉLECTIVE
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2005121133A1

  公开（公告）日：2005-12-22

  The present invention provides an industrial production method with a short process having a high yield of an aliphatic cyclic carboxamide having carboxyl group, which comprises reacting functional group-selectively using an inexpensive condensing agent without protecting the carboxyl group by esterification, that is, reacting carboxylic acid anhydride obtained by reacting carboxylic acid and tertiary carboxylic acid halide with aliphatic cyclic secondary amine having carboxyl group.

  本发明提供了一种工业生产方法，该方法具有短流程、高产率，用于制备含有羧基的脂肪族环状酰胺，其特点在于使用廉价的缩合剂对功能团进行选择性反应，而不通过酯化保护羧基，即通过将由羧酸与叔羧酸卤化物反应得到的羧酸酐与含有羧基的脂肪族环状仲胺进行反应。
• Indoline and piperazine containing derivatives as a novel class of mixed D2/D4 receptor antagonists. Part 1: Identification and structure–activity relationships
  作者：He Zhao、Andrew Thurkauf、Xiaoshu He、Kevin Hodgetts、Xiaoyan Zhang、Stanislaw Rachwal、Renata X. Kover、Alan Hutchison、John Peterson、Andrzej Kieltyka、Robbin Brodbeck、Renee Primus、Jan W.F. Wasley

  DOI：10.1016/s0960-894x(02)00655-8

  日期：2002.11

  Optimization of the lead compound 2-[-4-(4-chloro-benzyl)-piperazin-1-yl]-1-(2,3-dihydro-indol-1-yl)-ethanone 1 by systematic structure-activity relation (SAR) studies lead to two potent compounds 2-[-4-(4-chloro-benzyl)-piperazin-1-yl]-1-(2-methy-2,3-dihydro-indol-1-yl)-ethanone 2n and 2-[-4-(4-chloro-benzyl)-piperazin-1-yl]-1-(2-methy-2,3-dihydro-indol-1-yl)-ethanone 7b. Their related synthesis was

  通过系统结构-活性关系最优化铅化合物2-[-4-（4-氯苄基）-哌嗪-1-基] -1-（2,3-二氢-吲哚-1-基）-乙酮1 （SAR）研究产生了两种有效的化合物2-[-4-（4-氯-苄基）-哌嗪-1-基] -1-（2-甲基-2,3-二氢-吲哚-1-基）-乙酮2n和2-[-4-（4-氯苄基）-哌嗪-1-基] -1-（2-甲基-2,3-二氢-吲哚-1-基）-乙酮7b。还报道了它们的相关合成。