1-苄基-3-甲氧基羰酰-4-哌啶酮 | 57611-47-9

• 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: 1-苄基-3-甲氧基羰酰-4-哌啶酮
• 中文别名: N-苄基-4-哌啶酮-3-甲酸甲酯；1-苄基-4-哌啶酮-3-羧酸甲酯；1-苄基-4-氧代哌啶-3-羧酸甲酯；N-苄基-4-哌啶酮-3-甲酸甲酯盐酸盐；1-苄基-3-甲氧基羰基-4-哌啶酮；N-苄基-4-哌啶酮-3-甲酸甲酯盐酸盐,N-苄基-3-甲氧羰基-4-哌啶酮盐酸盐
• 英文名称: 1-benzyl-4-oxo-piperidine-3-carboxylic acid methyl ester
• 英文别名: methyl 1-benzyl-4-oxopiperidine-3-carboxylate；methyl 1-benzyl-4-oxo-3-piperidinecarboxylate
• CAS: 57611-47-9
• 化学式: C₁₄H₁₇NO₃
• mdl: MFCD00044754
• 分子量: 247.294
• InChiKey: PHTILULPLFUXPS-UHFFFAOYSA-N

物化性质

• 熔点：
  182℃
• 沸点：
  366.0±42.0 °C(Predicted)
• 密度：
  1.177
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  46.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933399090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件：2-8°C，密封于干燥处。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Benzyl-3-methoxycarbonyl-4-piperidone
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-Benzyl-3-methoxycarbonyl-4-piperidone
CAS number: 57611-47-9

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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
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C14H17NO3
Molecular weight: 247.3

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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-苄基-3-甲氧基羰酰-4-哌啶酮 在 盐酸 、 sodium hydroxide 作用下， 以 水 为溶剂， 生成 N-苄基哌啶酮
  参考文献：
  名称：

  N-取代的4-哌啶酮的新型对称反双西席夫碱：合成，表征和初步的抗白血病活性测定。

  摘要：

  设计并制备了一系列新颖的对称反式-双-希夫碱（11a，11b，11c，11d，11e，11f，11g，11h，11i，11j，11k，11l，11m），并带有反式通过X射线衍射确认的配置。研究了这些化合物对CML K562细胞生长的初步抑制作用，并且潜在的类似物11e具有出色的抗白血病活性（IC 50= 6.35μg/ mL），高于临床药物5-氟尿嘧啶（IC 50 = 8.48μg/ mL）。通过光谱技术已经完成了标题化合物的完全分配，并且已经研究了它们的结构-活性关系。

  DOI：

  10.1002/jhet.916
• 作为产物：
  描述：

  3-[苄基-(2-甲氧基羰基乙基)-氨基]-丙酸乙酯 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 1-苄基-3-甲氧基羰酰-4-哌啶酮
  参考文献：
  名称：

  具有三唑和炔烃接头的新型亚米哌酮-二茂铁杂化物的合成和抗增殖活性

  摘要：

  包括 ONC201、ONC206 和 ONC212（它们是 Oncoceutics 开发的此类化合物的标志性成员）在内的 Ipiridones 构成了一类新型抗癌药物，在临床试验中取得了可喜的结果。为了提高合成分子的 ROS（活性氧）响应度，设计并合成了一组新型二茂铁-亚胺吡啶酮杂化物。我们的策略是由记录在案的 TRAIL（肿瘤坏死因子相关的凋亡诱导配体）和线粒体 ClpP（酪蛋白分解蛋白酶 P）的激活以及 ROS 介导的含二茂铁化合物的作用之间的相互作用所推动的。为了获得具有多靶点特征的新型杂合体，二茂铁部分通过亚乙炔基和 1,2、通过使用 Cu(I)-和 Ru(II)-催化的叠氮化物-炔烃环加成的 Sonogashira 偶联的 3-三唑基接头。通过对四种恶性细胞系（PANC-1、A2058、EBC-1 和 Fadu）进行体外细胞活力测定，以及对耐药性最强的 PANC-1 细胞系进行集

  DOI：

  10.3390/ph15040468

文献信息

• [EN] PYRIMIDINE COMPOUNDS, COMPOSITIONS AND METHODS OF USE<br/>[FR] COMPOSÉS DE PYRIMIDINE, COMPOSITIONS ET PROCÉDÉS D'UTILISATION
  申请人：GENENTECH INC

  公开号：WO2010014939A1

  公开（公告）日：2010-02-04

  Disclosed are compounds of Formula I, including steroisomers, geometric isomers, tautomers, solvates, metabolites and pharmaceutically acceptable salts thereof, that are useful in modulating PIKK related kinase signaling, e.g., mTOR, and for the treatment of diseases (e.g., cancer) that are mediated at least in part by the dysregulation of the PIKK signaling pathway (e.g., mTOR).

  揭示了公式I的化合物，包括立体异构体、几何异构体、互变异构体、溶剂合物、代谢物和其药学上可接受的盐，这些化合物在调节PIKK相关激酶信号传导方面很有用，例如mTOR，并用于治疗至少部分由PIKK信号传导途径失调引起的疾病（例如癌症）。
• 五氟利多的制备方法
  申请人：湖南中南制药有限责任公司

  公开号：CN106187863A

  公开（公告）日：2016-12-07

  本发明公开了一种五氟利多的制备方法，包括如下步骤：(1)将丁二酸酐和氟苯经付氏反应，再用酸分解，收集式(2)化合物；(2)然后在溶剂中，经还原剂还原，收集式(3)化合物；(3)再与氟苯经Friedel–Crafts反应，收集式(4)化合物，(4)然后与氯甲酸乙酯反应，生成式(5)化合物，(5)与式(ⅩⅦ)所示化合物反应，水解，收集式(6)化合物，(6)用还原剂还原，再对还原产物进行分解，然后收集五氟利多(Ⅰ)；本发明收率高，成本低，反应条件温和，路线短，适合工业生产，三废少且易处理，适用于工业生产。反应通式如下。
• Inhibitors of bace
  申请人：——

  公开号：US20030095958A1

  公开（公告）日：2003-05-22

  The present invention relates to inhibitors of aspartic proteinases, particularly, BACE. The present invention also relates to compositions thereof and methods therewith for inhibiting BACE activity in a mammal, and for treating Alzheimer's Disease and other BACE-mediated diseases.

  本发明涉及天冬氨酸蛋白酶抑制剂，特别是BACE。本发明还涉及其组合物和方法，用于在哺乳动物中抑制BACE活性，并用于治疗阿尔茨海默病和其他BACE介导的疾病。
• [EN] NOVEL TETRAHYDROPYRIDOPYRIMIDINES AND TETRAHYDROPYRIDOPYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION<br/>[FR] NOUVELLES TÉTRAHYDROPYRIDOPYRIMIDINES ET TÉTRAHYDROPYRIDOPYRIDINES POUR LE TRAITEMENT ET LA PRÉVENTION D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016107832A1

  公开（公告）日：2016-07-07

  The invention provides novel compounds having the general formula (I): wherein R1, R2, R3, Q, U,W, Z, X and Y are as described herein, compositions including the compounds and methods of using the compounds. These compounds are HbsAg inhibitors and are useful as medicaments for the treatment or prophylaxis of HBV infection.

  这项发明提供了具有一般式（I）的新化合物：其中R1、R2、R3、Q、U、W、Z、X和Y如本文所述，包括这些化合物的组合物以及使用这些化合物的方法。这些化合物是HbsAg抑制剂，可用作治疗或预防HBV感染的药物。
• Beta-sulfonamide hydroxamic acid inhibitors of tace/matrix metalloproteinase
  申请人：Levin I. Jeremy

  公开号：US20060211730A1

  公开（公告）日：2006-09-21

  This invention provides compounds of Formula I, having the structure: that are useful in treating diseases or disorders mediated by TNF-α, such as arthritis (rheumatoid arthritis (RA), juvenile RA, psoriatic arthritis, osteoarthritis etc), tumor metastasis, tissue ulceration, abnormal wound healing, periodontal disease, bone disease, diabetes (insulin resistance) and HIV infection, ankylosing spondylitis, psoriasis, sepsis, multiple sclerosis, Crohn's disease, degenerative cartilage loss, asthma, idiopathic pulmonary fibrosis, vasculitis, systemic lupus erythematosus, irritable bowel syndrome, acute coronary syndrome, hepatitis C, cachexia, COPD, stroke or type 2 diabetes, and for alleviation of symptoms thereof. The invention further provides methods for use of the compounds.

  这项发明提供了具有结构的Formula I的化合物，这些化合物在治疗由TNF-α介导的疾病或紊乱方面非常有用，如关节炎（类风湿关节炎（RA），幼年RA，银屑病性关节炎，骨关节炎等），肿瘤转移，组织溃疡，异常伤口愈合，牙周病，骨病，糖尿病（胰岛素抵抗）和HIV感染，强直性脊柱炎，银屑病，败血症，多发性硬化，克罗恩病，退行性软骨丢失，哮喘，特发性肺纤维化，血管炎，系统性红斑狼疮，肠易激综合征，急性冠状动脉综合征，丙型肝炎，虚弱，慢性阻塞性肺病，中风或2型糖尿病的缓解症状。该发明还提供了使用这些化合物的方法。