1-Boc-4-乙氧基羰基甲基哌嗪 | 209667-59-4

• 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: 1-Boc-4-乙氧基羰基甲基哌嗪
• 中文别名: 1-BOC-4-乙酯基甲基哌嗪；2-(4-Boc-1-哌嗪基)乙酸乙酯；4-乙氧基羰基甲基哌嗪-1-羧酸叔丁酯
• 英文名称: tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
• CAS: 209667-59-4
• 化学式: C₁₃H₂₄N₂O₄
• 分子量: 272.345
• InChiKey: BWRNREIEPIQCOI-UHFFFAOYSA-N

物化性质

• 沸点：
  346.1±37.0 °C(Predicted)
• 密度：
  1.090±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  59.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2933599090
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Boc-4-(ethoxycarbonylmethyl)piperazine
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-Boc-4-(ethoxycarbonylmethyl)piperazine
CAS number: 209667-59-4

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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: C13H24N2O4
Molecular weight: 272.3

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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-Boc-4-乙氧基羰基甲基哌嗪 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以82%的产率得到叔丁基-4-(2-羟乙基)哌嗪-1-羧酸酯
  参考文献：
  名称：

  신규 오토탁신 저해 화합물 및 이를 함유하는 약제학적 조성물

  摘要：

  本发明涉及用于治疗或预防由自噬活化或增加的氧化磷酸化酸浓度引起的病症或疾病的新自噬抑制剂及其含有药剂学组合物。本发明的新化合物作为自噬抑制剂，通过抑制氧化磷酸化酸的生成，对心血管疾病、癌症、代谢性疾病、肾脏疾病、肝脏疾病、炎症性疾病、神经系统疾病、呼吸系统疾病、纤维性疾病、眼科疾病、糖尿病性视网膜病变及其他形式的慢性肾病或急性或慢性器官移植排斥反应的治疗或预防有益。

  公开号：

  KR101798840B1
• 作为产物：
  描述：

  溴乙酸乙酯 、 N-Boc-哌嗪 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 20.25h， 以85%的产率得到1-Boc-4-乙氧基羰基甲基哌嗪
  参考文献：
  名称：

  4-（2-乙氧基-2-氧乙基）-哌嗪-1-羧酸叔丁酯和4-（2-肼基-2-氧乙基）哌嗪-叔丁基叔丁酯的合成，表征，X射线衍射研究和生物学评价1-羧酸盐

  摘要：

  N-Boc哌嗪的两种衍生物，一种酯衍生物，即4-（2-乙氧基-2-氧乙基）-哌嗪-1-羧酸叔丁酯（1），和酰肼衍生物4-（2合成了-肼基-2-氧代乙基）哌嗪-1-甲酸酯（2），并通过FT-IR，1 H和13表征C NMR和LCMS光谱研究。通过单晶X射线衍射分析进一步证实了1和2的结构。1的分子呈线性，乙酸乙酯部分采用完全延伸的构象，而2的分子呈L形，分子在C10原子处扭曲。1的晶体结构采用具有Z–H…O分子间相互作用的二维之字形结构，而2的晶体结构则具有强大的N–H…O氢键以及N–H…N和C–型的分子间相互作用。 H…N，形成二维结构。此外，还通过Hirshfeld表面分析和指纹图谱对1和2的分子间相互作用和晶体堆积进行了详细分析。

  DOI：

  10.1007/s11164-016-2542-7

文献信息

• Carboxysubstituted cyclic carboxamide derivatives
  申请人：Hoechst Marion Roussel, Inc.

  公开号：US05977139A1

  公开（公告）日：1999-11-02

  The present invention relates to novel carboxy substituted cyclic carboxamide derivatives of formula (1), ##STR1## and stereoisomers and pharmaceutically acceptable salts thereof and their use as tachykinin receptor antagonists. Such antagonists are useful in the treatment of tachykinin-mediated diseases and conditions disclosed herein including: asthma, coughs and bronchitis.

  本发明涉及新型的带有羧基取代的环戊酰胺衍生物，化学式为(1)，##STR1##及其立体异构体和药学上可接受的盐，以及它们作为速激肽受体拮抗剂的用途。这类拮抗剂在治疗包括哮喘、咳嗽和支气管炎在内的速激肽介导的疾病和症状中很有用。
• Prescreening of Nicotine Hapten Linkers in Vitro To Select Hapten-Conjugate Vaccine Candidates for Pharmacokinetic Evaluation in Vivo
  作者：Viswanath Arutla、Joseph Leal、Xiaowei Liu、Sriram Sokalingam、Michael Raleigh、Adejimi Adaralegbe、Li Liu、Paul R. Pentel、Sidney M. Hecht、Yung Chang

  DOI：10.1021/acscombsci.6b00179

  日期：2017.5.8

  (ELISA) to profile the interactions of nicotine haptens or hapten-protein conjugates with nicotine specific antibodies, both polyclonal and monoclonal. Another relies on computational modeling of the interactions between haptens and amino acid residues near the conjugation site of the carrier protein to infer linker-carrier protein conjugation effect on antinicotine antibody response. Using these two in

  自从证明尼古丁疫苗可作为治疗烟草烟雾影响的干预措施以来，人们为提高尼古丁特异性免疫力做出了巨大努力。尼古丁半抗原的接头修饰已成为改善尼古丁免疫原性的焦点，其中这些修饰的评估通常依赖于体内动物模型，例如小鼠，大鼠或非人灵长类动物。在这里，我们提出两种体外筛选策略，以评估和预测我们新设计的尼古丁半抗原的免疫原性。一种利用竞争性酶联免疫吸附测定法（ELISA）来分析尼古丁半抗原或半抗原-蛋白质缀合物与尼古丁特异性抗体（多克隆和单克隆）的相互作用。另一个依赖于半抗原与载体蛋白结合位点附近的氨基酸残基之间相互作用的计算模型，以推断接头-载体蛋白对抗烟碱抗体应答的结合作用。使用这两种体外方法，我们对具有不同连接子的半抗原作为有潜力的候选疫苗进行了排名。基于ELISA的半抗原排名与通过体内尼古丁药代动力学分析获得的结果一致。发现平均结合亲和力（IC 基于ELISA的半抗原排名与通过体内尼古丁药代动力学分
• 端锚聚合酶抑制剂
  申请人：北京四环制药有限公司

  公开号：CN107226807B

  公开（公告）日：2021-01-01

  本发明属于医药技术领域，具体涉及通式(Ⅰ)所示的端锚聚合酶抑制剂、其药学上可接受的盐、酯、溶剂化物或其立体异构体，其中R1、R2、R3、m、n、Z、L、Q、A、X1、X2和Y如说明书中所定义。本发明还涉及这些化合物的制备方法，含有这些化合物的药物制剂和药物组合物，以及该化合物、其药学上可接受的盐、酯、溶剂化物或其立体异构体在制备治疗和/或预防由端锚聚合酶介导的癌症及相关疾病的药物中的应用。
• 二氨基二膦四齿配体、其钌络合物及上述两者 的制备方法和应用
  申请人：浙江中科创越药业有限公司

  公开号：CN110357923B

  公开（公告）日：2022-02-18

  本发明公开了一种二氨基二膦四齿配体、其钌络合物及上述两者的制备方法和应用。本发明提供一种如式I所示的钌络合物，其中L为如式II所示的二氨基二膦四齿配体，X和Y各自独立地为氯离子、溴离子、碘离子、氢负离子或BH4‑。该钌络合物在酯类化合物催化氢化反应中表现出非常优异的催化活性，不仅收率高，而且反应的化学选择性也非常高，可以兼容共轭和非共轭的碳碳双键、碳碳三键、环氧、卤素及羰基等官能团，具有很大的应用前景。
• Compounds and Their Use in Treating Cancer
  申请人：AstraZeneca AB

  公开号：US20190194190A1

  公开（公告）日：2019-06-27

  The specification generally relates to compounds of Formula (I): and pharmaceutically acceptable salts and prodrugs thereof, where R 1 , R 4 , R 5 , R 6 , R 7 , Linker, X, Y, A, G, D and E have any of the meanings defined herein. This specification also relates to the use of such compounds and pharmaceutically acceptable salts and prodrugs thereof in methods of treatment of the human or animal body, for example in prevention or treatment of cancer. This specification also relates to processes and intermediate compounds involved in the preparation of such compounds and to pharmaceutical compositions containing them.

  本说明书一般涉及公式(I)的化合物： 以及药学上可接受的盐和前药，其中R1、R4、R5、R6、R7、Linker、X、Y、A、G、D和E具有此处定义的任何含义。本说明书还涉及将此类化合物以及药学上可接受的盐和前药用于治疗人体或动物体的方法，例如用于预防或治疗癌症。本说明书还涉及制备此类化合物涉及的工艺和中间化合物，以及含有它们的药物组合物。