1-溴-4-甲氧基丁烷 | 4457-67-4

• 物质功能分类: 化学试剂 - 有机试剂 - 卤代脂肪烃
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-溴-4-甲氧基丁烷
• 中文别名: 4-溴丁基甲基醚
• 英文名称: 4-Methoxy-1-bromobutane
• 英文别名: 1-bromo-4-methoxybutane；1-Brom-4-methoxybutan；4-bromobutyl methyl ether；4-methoxybutyl bromide
• CAS: 4457-67-4
• 化学式: C₅H₁₁BrO
• 分子量: 167.046
• InChiKey: ALOQTNHQNMYBDE-UHFFFAOYSA-N

物化性质

• 沸点：
  165°C(lit.)
• 密度：
  1.3052
• 保留指数：
  927.2;939.9

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  7
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  3
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-4-methoxybutane
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-Bromo-4-methoxybutane
CAS number: 4457-67-4

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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.
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: C5H11BrO
Molecular weight: 167.0

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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, 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-溴-4-甲氧基丁烷 在 盐酸羟胺 、 sodium acetate 、 magnesium 、 1,2-二溴乙烷 、 potassium hydroxide 作用下， 以 乙醚 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 生成 氟提肟氨
  参考文献：
  名称：

  通过引入卤素原子调整已知药物的活性，SERT 配体 - 氟西汀和氟伏沙明的案例研究

  摘要：

  作用于血清素转运蛋白 (SERT) 的选择性血清素再摄取抑制剂 (SSRI) 是处方最广泛的抗抑郁药物之一。所有五种获批的 SSRI 都含有氟或氯原子，并且描述它们与较重卤素（即溴和碘）类似物的报告数量有限。为了阐明卤素原子在 SSRIs 与 SERT 结合中的作用，我们设计了一系列 22 种氟西汀和氟伏沙明类似物，它们被氟、氯、溴和碘原子取代，它们在苯环上的排列不同。获得的生物活性数据，得到了全面的计算机支持结合模式分析，允许识别卤素键相互作用的两个伙伴：E493 和 T497 的骨架羰基氧原子。此外，发现具有较重卤素原子的化合物通过明显不同的结合模式与 SERT 结合，这一结果未在别处介绍。对制备的 XSAR 集的后续分析表明，E493 和 T497 参与形成的卤键数量最多。XSAR 库分析导致合成了两种最活跃的化合物（3,4-diCl-氟西汀42、SERT K i = 5 nM 和 3

  DOI：

  10.1016/j.ejmech.2021.113533
• 作为产物：
  描述：

  4-甲氧基-1-丁醇 在 三溴化磷 作用下， 以 乙醚 为溶剂， 生成 1-溴-4-甲氧基丁烷
  参考文献：
  名称：

  新型光学活性 2-吡咯烷酮的合成。

  摘要：

  合成了一类新的光学活性 2-吡咯烷酮，从 S-焦谷氨酸开始，这是一种众所周知的天然手性合成子。随后的合成设计导致在 2-吡咯烷酮环的 1 和 5 位插入各种取代基，包括咪唑部分。其中一些具有两个或三个立体中心，其构型在所使用的温和条件下得以保留。新化合物还带有一个咪唑部分，与 2-吡咯烷酮模板一起，可能证明对几种生物过程至关重要。

  DOI：

  10.3390/molecules18010050

文献信息

• [EN] DIAZABICYCLO[4.3.1]DECANE DERIVATIVES FOR TREATMENT OF PSYCHIATRIC DISORDERS<br/>[FR] DÉRIVÉS DE DIAZABICYCLO[4.3.1]DÉCANE POUR LE TRAITEMENT DE TROUBLES PSYCHIATRIQUES
  申请人：MAX PLANCK GES ZUR FÖRDERUNG DER WISSENSCHAFTEN E V

  公开号：WO2015110271A1

  公开（公告）日：2015-07-30

  The present invention relates to diazabicyclo[4.3.1 ]decane derivatives (I), pharmaceutically acceptable salts of these compounds and pharmaceutical compositions containing at least one of these compounds together with pharmaceutically acceptable carrier, excipient and/or diluents. Said diazabicyclo[4.3.1]decane derivatives are specific inhibitors of the FK506 binding proteins (FKBP's) and can be used for prophylaxis and/or treatment of psychiatric disorders and neurodegenerative diseases, disorders and conditions.

  本发明涉及二氮杂双环[4.3.1]癸烷衍生物(I)，这些化合物的药用盐以及含有至少一种这些化合物的药用载体、赋形剂和/或稀释剂的药物组合物。所述的二氮杂双环[4.3.1]癸烷衍生物是FK506结合蛋白(FKBP)的特异性抑制剂，可用于预防和/或治疗精神障碍和神经退行性疾病、障碍和症状。
• Diazabicyclo[4.3.1]decane derivatives for treatment of psychiatric disorders
  申请人：Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V.

  公开号：EP2899192A1

  公开（公告）日：2015-07-29

  The present invention relates to diazabicyclo[4.3.1]decane derivatives of formula (I), pharmaceutically acceptable salts of these compounds and pharmaceutical compositions containing at least one of these compounds together with pharmaceutically acceptable carrier, excipient and/or diluents. Said diazabicyclo[4.3.1]decane derivatives are inhibitors of the FK506 binding protein (FKBP's) and can be used for prophylaxis and/or treatment of psychiatric disorders and neurodegenerative diseases, disorders and conditions.

  本发明涉及式(I)的二氮杂双环[4.3.1]癸烷衍生物，这些化合物的药用盐以及含有至少一种这些化合物的药用载体、赋形剂和/或稀释剂的药物组合物。所述的二氮杂双环[4.3.1]癸烷衍生物是FK506结合蛋白（FKBP's）的抑制剂，可用于预防和/或治疗精神障碍和神经退行性疾病、障碍和症状。
• DIAZABICYCLO[4.3.1]DECANE DERIVATIVES FOR TREATMENT OF PSYCHIATRIC DISORDERS
  申请人：MAX-PLANCK-GESELLSCHAFT ZUR FÖRDERUNG DER WISSENSCHAFTEN E.V.

  公开号：US20170002003A1

  公开（公告）日：2017-01-05

  The present invention relates to diazabicyclo[4.3.1]decane derivatives, pharmaceutically acceptable salts of these compounds and pharmaceutical compositions containing at least one of these compounds together with pharmaceutically acceptable carrier, excipient and/or diluents. Said diazabicyclo[4.3.1]decane derivatives can be used for prophylaxis and/or treatment of psychiatric disorders and neurodegenerative diseases, disorders and conditions.

  本发明涉及二氮杂双环[4.3.1]癸烷衍生物，这些化合物的药用盐以及含有至少一种这些化合物的药用载体、赋形剂和/或稀释剂的药物组合物。所述的二氮杂双环[4.3.1]癸烷衍生物可用于预防和/或治疗精神障碍和神经退行性疾病、障碍和症状。
• Discovery of Novel Pterostilbene-Based Derivatives as Potent and Orally Active NLRP3 Inflammasome Inhibitors with Inflammatory Activity for Colitis
  作者：Liu Zeng Chen、Xing Xing Zhang、Ming Ming Liu、Jing Wu、Duo Ma、Liang Zhuo Diao、Qingshan Li、Yan Shuang Huang、Rui Zhang、Ban Feng Ruan、Xin Hua Liu

  DOI：10.1021/acs.jmedchem.1c01007

  日期：2021.9.23

  Studies have shown that the abnormal activation of the NLRP3 inflammasome is involved in a variety of inflammatory-based diseases. In this study, a high content screening model targeting the activation of inflammasome was first established and pterostilbene was discovered as the active scaffold. Based on this finding, total of 50 pterostilbene derivatives were then designed and synthesized. Among them

  研究表明NLRP3炎症小体的异常激活与多种炎症性疾病有关。本研究首次建立了针对炎症小体激活的高内涵筛选模型，并发现紫檀芪作为活性支架。基于这一发现，设计并合成了总共50种紫檀芪衍生物。其中，化合物47被发现是抑制细胞焦亡最好的一种[抑制率(IR) = 73.09% at 10 μM]，表现出低毒高效[针对白细胞介素-1β(IL-1β)：半最大抑制浓度(IC 50 ) = 0.56 μM]。进一步的研究表明，化合物47通过靶向NLRP3影响NLRP3炎症小体的组装。体内生物活性表明，该化合物可显着减轻右旋糖酐硫酸钠（DSS）诱导的小鼠结肠炎。总的来说，我们的研究提供了一种直接靶向NLRP3蛋白的新型先导化合物，值得进一步研究和结构优化。
• Sulfonamides useful as carbonic anhydrase inhibitors
  申请人：Alcon Laboratories, Inc.

  公开号：US05378703A1

  公开（公告）日：1995-01-03

  Sulfonamides and pharmaceutical compositions containing the compounds useful in controlling intraocular pressure are disclosed. Methods for controlling intraocular pressure through administration of the compositions are also disclosed.

  磺胺类药物和含有有益于控制眼压的化合物的药物组合物被揭示。还公开了通过给药组合物来控制眼压的方法。

表征谱图