N-叔丁氧羰基-(2-乙氧羰基-乙烯基)-哌啶) | 198895-61-3

• 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: N-叔丁氧羰基-(2-乙氧羰基-乙烯基)-哌啶)
• 英文名称: tert-butyl (E)-4-(3-ethoxy-3-oxoprop-1-en-1-yl)piperidine-1-carboxylate
• 英文别名: tert-butyl 4-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]piperidine-1-carboxylate；t-butyl 4-(3-ethoxy-3-oxoprop-1-enyl)-tetrahydropyridine-1(2H)-carboxylate；Ethyl E-N-BOC-Piperidin-4-ylacrylate；tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
• CAS: 198895-61-3
• 化学式: C₁₅H₂₅NO₄
• 分子量: 283.368
• InChiKey: XOSLGZABCJLALW-VOTSOKGWSA-N

物化性质

• 沸点：
  362.4±35.0 °C(Predicted)
• 密度：
  1.102±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  55.8
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P201,P202,P261,P264,P270,P271,P280,P302+P352,P304+P340,P308+P313,P310,P330,P361,P403+P233,P405,P501
• 危险品运输编号：
  2811
• 危险性描述：
  H301,H311,H331,H341
• 储存条件：
  2-8°C，干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl E-N-BOC-Piperidin-4-ylacrylate
Synonyms: E-N-Boc-(2-ethoxycarbonylvinyl)piperidine

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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: Ethyl E-N-BOC-Piperidin-4-ylacrylate
CAS number: 198895-61-3

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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: C15H25NO4
Molecular weight: 283.4

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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：

  N-叔丁氧羰基-(2-乙氧羰基-乙烯基)-哌啶) 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.17h， 以57.7%的产率得到ethyl (2E)-3-(piperidin-4-yl)prop-2-enoate
  参考文献：
  名称：

  DERIVATIVES OF PIPERLONGUMINE AND USES THEREOF

  摘要：

  本发明涉及一组1-[(E)-3-(3,4,5-三甲氧基苯基)丙-2-烯酰基]-2,3-二氢吡啶-6-酮（长椒碱）衍生物、类似物及其药学上可接受的盐。本发明还涉及含有长椒碱衍生物的药物组合物和配方；以及利用这些衍生物和类似物治疗癌症、减少炎症和/或治疗自身免疫或炎症性疾病。

  公开号：

  US20200377510A1
• 作为产物：
  描述：

  N-Boc-4-哌啶甲醇 在 草酰氯 、 二甲基亚砜 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.5h， 生成 N-叔丁氧羰基-(2-乙氧羰基-乙烯基)-哌啶)
  参考文献：
  名称：

  高效，口服活性的GPIIb / IIIa拮抗剂，含有乳糜酸亚基。结构活性研究导致发现RWJ-53308。

  摘要：

  尽管在急性护理临床环境中已建立了静脉内施用的抗血小板纤维蛋白原受体（GPIIb / IIIa）拮抗剂，以预防血栓形成，但仍在开发用于长期使用的口服药物。在本文中，我们介绍了围绕原型纤维蛋白原受体拮抗剂RWJ-50042（外消旋体1）的结构活性探索的细节，该结构活性源自涉及纤维蛋白原γ链的独特方法（Hoekstra et al.J.Med。 1995，38，1582）。我们的模拟研究最终发现了有效的口服活性GPIIb / IIIa拮抗剂RWJ-53308（2）。为了从RWJ-50042逐渐发展成为适合临床开发的候选药物，我们进行了一系列优化周期，这些周期采用固相平行合成技术进​​行快速，有效制备了将近250种类似物，对它们的血纤维蛋白原受体亲和力和四种不同激活剂诱导的血小板聚集抑制进行了测定。该策略产生了一些有前途的有希望进行进一步研究的类似物，包括3-（3,4-亚甲二氧基苯）-β-氨基酸类

  DOI：

  10.1021/jm990418b

文献信息

• N-(3-(4-substituted-1-piperidinyl)-1-phenylpropyl) substituted sulfonamides as NK-3 receptor antagonists
  申请人：——

  公开号：US20040002504A1

  公开（公告）日：2004-01-01

  The present invention provides a method of treatment of a subject suffering from a disease, such as schizophrenia, for which the administration of an NK-3 antagonist is indicated which comprises administering to that subject a therapeutically effective amount of a compound of formula I: 1 wherein, generally, Q is 2 R 1 is benzyl, phenyl, thiophene or imidazolyl optionally substituted with C 1-4 alkyl or halogen, such as methyl, fluorine or bromine; R 2 is hydrogen or C 1-4 alkyl such as methyl; R 3 is phenyl; R 4 is hydrogen; R 5 is hydrogen or C 1-6 alkylcarbonyl such as methylcarbonyl; X is —SO 2 — or —C(O)N(R 2 )SO 2 — where R 2 is preferably hydrogen; Y is a bond, CH 2 or Z 1 where Z 1 is —N(R f )— in which R f is C 1-6 alkylcarbonyl such as ethylcarbonyl; and R 6 is phenyl, pyrazolyl, pyridyl, pyrimidinyl or benzimidazolonyl optionally substituted with one or two groups chosen from C 1-6 alkyl and benzyl, such as methyl, ethyl and benzyl; or a pharmaceutically acceptable salt thereof.

  本发明提供了一种治疗患有疾病（如精神分裂症）的受试者的方法，其中该疾病的治疗需要使用NK-3拮抗剂，包括向该受试者施用化合物I的治疗有效量： 1 其中，通常情况下， Q是 2 R 1 是苄基、苯基、噻吩或咪唑基，可选择地用C 1-4 烷基或卤素（如甲基、氟或溴）取代； R 2 是氢或C 1-4 烷基，如甲基； R 3 是苯基； R 4 是氢； R 5 是氢或C 1-6 烷基羰基，如甲基羰基； X是—SO 2 —或—C(O)N(R 2 )SO 2 —，其中R 2 最好是氢； Y是键、CH 2 或Z 1 ，其中Z 1 是—N(R f )—，其中R f 是C 1-6 烷基羰基，如乙基羰基；以及 R 6 是苯基、吡唑基、吡啶基、嘧啶基或苯并咪唑基，可选择地用来自C 1-6 烷基和苄基的一个或两个基团取代，如甲基、乙基和苄基； 或其药学上可接受的盐。
• Diastereoselective Three-Component 3,4-Amino Oxygenation of 1,3-Dienes Catalyzed by a Cationic Heptamethylindenyl Rhodium(III) Complex
  作者：Finn Burg、Tomislav Rovis

  DOI：10.1021/jacs.1c09276

  日期：2021.11.3

  tool to rapidly access β-amino alcohols–a privileged motif ubiquitous in natural products, pharmaceuticals and agrochemicals. Although a variety of expedient methods are established for simple alkenes, selective amino oxygenation of 1,3-dienes is less explored. Within this context, methods for the oxyamination of 1,3-dienes that are selective for the internal position remain unprecedented. We herein report

  烯烃的直接氧胺化是快速获得 β-氨基醇的有力工具，β-氨基醇是天然产物、药物和农用化学品中普遍存在的一种特殊基序。尽管针对简单烯烃建立了多种权宜之计，但对 1,3-二烯烃的选择性氨基氧化作用的探索较少。在这种情况下，对内部位置具有选择性的 1,3-二烯的氧胺化方法仍然是前所未有的。我们在此报告了一种模块化的三组分方法来执行由阳离子七甲基茚基 (Ind*) Rh(III) 配合物催化的 1,3-二烯的内部和高度非对映选择性氨基氧化。
• [EN] DERIVATIVES OF PIPERLONGUMINE AND USES THEREOF<br/>[FR] DÉRIVÉS DE PIPERLONGUMINE ET LEURS UTILISATIONS
  申请人：AURANSA INC

  公开号：WO2019103897A1

  公开（公告）日：2019-05-31

  The present invention relates to a group of 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3- dihydropyridin-6-one (piperlongumine) derivatives, analogs and pharmaceutically acceptable salts thereof. The present invention also relates to processes for preparing the same; a pharmaceutical composition and formulation containing a derivative of piperlogumine; and use of the derivatives and analogs for treating cancer.

  本发明涉及一组1-[(E)-3-(3,4,5-三甲氧基苯基)丙-2-烯酰基]-2,3-二氢吡啶-6-酮（长椒碱）衍生物、类似物及其药学上可接受的盐。本发明还涉及制备这些衍生物的方法；含有长椒碱衍生物的药物组合物和配方；以及利用这些衍生物和类似物治疗癌症。
• [EN] DIAZEPINOINDOLE DERIVATIVES AS KINASE INHIBITORS<br/>[FR] DERIVES DE DIAZEPINOINDOLE EN TANT QU'INHIBITEURS DE KINASE
  申请人：PFIZER

  公开号：WO2004063198A1

  公开（公告）日：2004-07-29

  Protein kinase, such as CHK-1, inhibiting tricyclic compounds of the following formula (wherein R2, R3 and R4 are as defined in the specification) pharmaceutical compositions containing effective amounts of said compounds or their salts are useful as a single agent or in combination with an anti-neoplastic agent or therapeutic radiation having an anti-neoplastic effect for treating diseases or conditions, such as cancers.

  蛋白激酶，如CHK-1，抑制以下式的三环化合物（其中R2、R3和R4如规范中定义）的药物组合物，含有所述化合物或其盐的有效量，可用作单一药剂或与抗肿瘤药剂或具有抗肿瘤效果的治疗放射剂结合，用于治疗疾病或病况，如癌症。
• Ester derivatives
  申请人：——

  公开号：US20030191316A1

  公开（公告）日：2003-10-09

  This invention relates to compounds which exhibit selective muscarinic M 3 receptor antagonism, have little side effects, are suitable for inhalation therapy and are useful as treating agents of respiratory system diseases, of the general formula (I); 1 [in which A signifies a group expressed by a formula (a 0 ) or (b 0 ); 2 Ar signifies optionally substituted aryl or heteroaryl; B 1 and B 2 signify aliphatic hydrocarbon; R 1 signifies fluorine-substituted cycloalkyl; R 2 , R 3 and R 4 signify lower alkyl, single bond or alkylene bonded to B 1 , or R 2 and R 3 are united to signify alkylene; R 5 and R 7 signify hydrogen, lower alkyl, or a single bond or alkylene bonded to B 2 ; R 6 signifies hydrogen, lower alkyl or a group expressed as —N(R 8 )R 9 ; and X − signifies an anion].

  这项发明涉及表现出选择性肌肉M3受体拮抗作用、副作用小、适用于吸入疗法并且可用作治疗呼吸系统疾病的治疗剂的化合物，其一般式为（I）； 其中A表示由式（a0）或（b0）表示的基团； Ar表示可选择取代的芳基或杂环芳基；B1和B2表示脂肪烃基；R1表示氟取代的环烷基；R2、R3和R4表示较低的烷基、与B1结合的单键或烷基，或者R2和R3结合表示烷基；R5和R7表示氢、较低的烷基，或者与B2结合的单键或烷基；R6表示氢、较低的烷基或表示为—N(R8)R9的基团；X-表示阴离子。