1-BOC-4-(3-溴苯氧基甲基)哌啶 | 180847-24-9

• 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-BOC-4-(3-溴苯氧基甲基)哌啶
• 英文名称: tert-butyl 4-((3-bromophenoxy)methyl)piperidine-1-carboxylate
• 英文别名: 1-BOC-4-(3-bromophenoxymethyl)piperidine；tert-butyl 4-[(3-bromophenoxy)methyl]piperidine-1-carboxylate
• CAS: 180847-24-9
• 化学式: C₁₇H₂₄BrNO₃
• 分子量: 370.286
• InChiKey: LTWCHLAMFXUHOL-UHFFFAOYSA-N

物化性质

• 沸点：
  427.3±15.0 °C(Predicted)
• 密度：
  1.275±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-BOC-4-(3-bromophenoxymethyl)piperidine
Synonyms: t-Butyl 4-((3-bromophenoxy)methyl)piperidine-1-carboxylate

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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-(3-bromophenoxymethyl)piperidine
CAS number: 180847-24-9

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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.
Store in closed vessels.
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: C17H24BrNO3
Molecular weight: 370.3

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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, hydrogen bromide.

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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-(3-溴苯氧基甲基)哌啶 在 tris-(dibenzylideneacetone)dipalladium(0) 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 三氟乙酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 30.0h， 生成 N-(3-((1-benzylpiperidin-4-yl)methoxy)phenyl)-2-(cyclopropanecarboxamido)isonicotinamide
  参考文献：
  名称：

  发现 2-（环丙烷甲酰胺基）-N-（5-（（1-（4-氟苄基）哌啶-4-基）甲氧基）吡啶-3-基）异烟酰胺作为有效的双重 AChE/GSK3β 抑制剂用于治疗阿尔茨海默病疾病：显着增加大脑中乙酰胆碱的水平而不影响肠道中的乙酰胆碱水平

  摘要：

  乙酰胆碱酯酶（AChE）抑制剂是目前 FDA 批准用于治疗阿尔茨海默病（AD）的一线药物。然而，较短的有效窗口限制了它们的治疗效果。临床研究证实，AChE 抑制剂和神经保护剂的组合表现出更好的抗 AD 作用。我们之前曾报道过双重 AChE/GSK3β（糖原合酶激酶 3β）调节剂具有神经保护作用和认知障碍改善作用。在这项研究中，我们表征了 AChE/GSK3β 抑制剂11c的新骨架。它被确定为一种高效的 AChE 抑制剂，并且优于多奈哌齐，后者是治疗 AD 的一线药物。体内研究证实，11c显着抑制脑内 AChE 的活性，但对肠内 AChE 的活性影响不大。预计11c 的这一优势将减少多奈哌齐引起的外周副作用。此外，生物标志物研究表明，11c还提高了大脑中乙酰胆碱和突触素的水平，并表现出神经保护作用。初步的体内和体外研究结果强调化合物的励磁潜在11C在AD的治疗。

  DOI：

  10.1016/j.ejmech.2021.113663
• 作为产物：
  描述：

  间溴苯酚 、 1-Boc-4-溴甲基哌啶 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 以79%的产率得到1-BOC-4-(3-溴苯氧基甲基)哌啶
  参考文献：
  名称：

  发现 2-（环丙烷甲酰胺基）-N-（5-（（1-（4-氟苄基）哌啶-4-基）甲氧基）吡啶-3-基）异烟酰胺作为有效的双重 AChE/GSK3β 抑制剂用于治疗阿尔茨海默病疾病：显着增加大脑中乙酰胆碱的水平而不影响肠道中的乙酰胆碱水平

  摘要：

  乙酰胆碱酯酶（AChE）抑制剂是目前 FDA 批准用于治疗阿尔茨海默病（AD）的一线药物。然而，较短的有效窗口限制了它们的治疗效果。临床研究证实，AChE 抑制剂和神经保护剂的组合表现出更好的抗 AD 作用。我们之前曾报道过双重 AChE/GSK3β（糖原合酶激酶 3β）调节剂具有神经保护作用和认知障碍改善作用。在这项研究中，我们表征了 AChE/GSK3β 抑制剂11c的新骨架。它被确定为一种高效的 AChE 抑制剂，并且优于多奈哌齐，后者是治疗 AD 的一线药物。体内研究证实，11c显着抑制脑内 AChE 的活性，但对肠内 AChE 的活性影响不大。预计11c 的这一优势将减少多奈哌齐引起的外周副作用。此外，生物标志物研究表明，11c还提高了大脑中乙酰胆碱和突触素的水平，并表现出神经保护作用。初步的体内和体外研究结果强调化合物的励磁潜在11C在AD的治疗。

  DOI：

  10.1016/j.ejmech.2021.113663

文献信息

• [EN] COMPOUNDS FOR THE TREATMENT OF METABOLIC DISORDERS<br/>[FR] COMPOSÉS POUR LE TRAITEMENT DE TROUBLES MÉTABOLIQUES
  申请人：PROSIDION LTD

  公开号：WO2010103333A1

  公开（公告）日：2010-09-16

  The present invention is directed to therapeutic compounds which have activity as agonists of GPR119 and are useful for the treatment of metabolic disorders including type II diabetes (I).

  本发明涉及作为GPR119激动剂的治疗化合物，并且可用于治疗包括2型糖尿病（I）的代谢紊乱。
• [EN] BIARYL PYRAZOLES AS NRF2 REGULATORS<br/>[FR] BIARYL PYRAZOLES UTILISÉS COMME RÉGULATEURS DE NRF2
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2017060854A1

  公开（公告）日：2017-04-13

  The present invention relates to biaryl pyrazole compounds, methods of making them, pharmaceutical compositions containing them and their use as NRF2 regulators.

  本发明涉及双芳基吡唑化合物、它们的制备方法、含有它们的药物组合物及其作为NRF2调节剂的应用。
• [EN] TREATMENT OF GVHD<br/>[FR] TRAITEMENT DE LA RÉACTION DU GREFFON CONTRE L'HÔTE
  申请人：KADMON CORP LLC

  公开号：WO2015157556A1

  公开（公告）日：2015-10-15

  The invention relates to treatment of graft versus host disease (GVHD) using compounds that inhibit ROCK2. In preferred aspects, the present invention provides methods for the treatment of GVHD, including chronic GVHD ( cGVHD) using compounds having the formulae l-XXV, as set forth herein.

  这项发明涉及使用抑制ROCK2的化合物治疗移植物抗宿主病（GVHD）。在首选方面，本发明提供了治疗GVHD的方法，包括慢性GVHD（cGVHD），使用具有以下公式的化合物l-XXV。
• Compounds for the Treatment of Metabolic Disorders
  申请人：Barba Oscar

  公开号：US20120077793A1

  公开（公告）日：2012-03-29

  The present invention is directed to therapeutic compounds which have activity as agonists of GPR119 and are useful for the treatment of metabolic disorders including type II diabetes.

  本发明涉及具有GPR119激动剂活性的治疗化合物，用于治疗代谢性疾病，包括2型糖尿病。
• TREATMENT OF OCULAR DISORDERS
  申请人：KADMON CORPORATION, LLC

  公开号：US20150238601A1

  公开（公告）日：2015-08-27

  The invention provides methods of treatment of ocular disorders, including ocular disease with an angiogenic component. In certain embodiments, the treatment comprises administration of a ROCK2 inhibitor and an angiogenesis inhibitor. In certain embodiments, the ROCK2 inhibitor is ROCK2 selective. In certain embodiments, the angiogenesis inhibitor is a VEGF antagonist, for example, and VEGFR2 antibody.

  本发明提供了治疗眼部疾病的方法，包括具有血管生成成分的眼部疾病。在某些实施例中，治疗包括给予ROCK2抑制剂和血管生成抑制剂。在某些实施例中，ROCK2抑制剂是ROCK2选择性的。在某些实施例中，血管生成抑制剂是VEGF拮抗剂，例如VEGFR2抗体。