4-溴-1-丁基-1H-吡唑 | 957062-61-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 4-溴-1-丁基-1H-吡唑
• 中文别名: 1-正丁基-4-溴吡唑
• 英文名称: 4-bromo-1-butyl-1H-pyrazole
• 英文别名: 4-bromo-1-butylpyrazole
• CAS: 957062-61-2
• 化学式: C₇H₁₁BrN₂
• 分子量: 203.082
• InChiKey: KUKZNMXVEOCKFE-UHFFFAOYSA-N

物化性质

• 沸点：
  246.3±13.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-1-butyl-1H-pyrazole
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: 4-Bromo-1-butyl-1H-pyrazole
CAS number: 957062-61-2

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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: C7H11BrN2
Molecular weight: 203.1

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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：

  4-溴-1-丁基-1H-吡唑 在 正丁基锂 、 碳酸氢钠 、 potassium hexacyanoferrate(III) 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 水 为溶剂， 反应 2.5h， 生成 4-(N-tert-butyl-N-oxylamino)-1-butyl-1H-pyrazole
  参考文献：
  名称：

  顺磁性配体对“呼吸晶体”中磁结构异常的重要作用

  摘要：

  基于Cu（hfac）2与氮氧化物的聚合物链络合物的呼吸晶体在许多方面都表现出热和光诱导的磁结构异常，这与自旋交叉相似。在目前的工作中，我们报告的合成和Cu（HFAC）的一个新的家庭的调查2层的复合物与叔-丁基吡唑基硝基氧化物及其非自由基结构类似物。具有顺磁性配体的配合物显然在铜（II）配位单元中显示出结构重排，并伴有呼吸晶体的磁性现象。与此相反，它们具有抗磁性配体的结构类似物在铜（II）配位环境中不会发生重排。这在实验上证实了顺磁性配体以及它们与铜（II）离子之间的交换相互作用对于该分子磁体家族中磁结构异常的起着至关重要的作用。

  DOI：

  10.1021/ic301149e
• 作为产物：
  描述：

  4-溴吡唑 、 正溴丁烷 在 四丁基硫酸氢铵 、 sodium hydroxide 作用下， 以 水 为溶剂， 以60%的产率得到4-溴-1-丁基-1H-吡唑
  参考文献：
  名称：

  高效抗肿瘤药吡唑衍生物的合成与评价

  摘要：

  吡唑衍生物是通过将吡唑溴化，然后将4-溴吡唑进行N-烷基化而合成的。合成的衍生物进行了微观分析和IR，1 H和13 C NMR谱表征，并评价了其对根结线虫根结线虫的杀线虫活性。筛选化合物的卵孵化抑制作用和死亡率潜力，与对照相比，它们显示出显着的杀线虫活性。发现1 H-吡唑-5（4 H）-1在抑制卵孵化方面最有效，发现4-溴吡唑对幼虫死亡率最有效。

  DOI：

  10.1134/s1070428020010182

文献信息

• Divergent Strategies for the π-Extension of Heteroaryl Halides Using Norbornadiene as an Acetylene Synthon
  作者：Siyeon Jeong、Eunmin Kim、Minkyu Kim、Ye Ji Hwang、Birakishore Padhi、Jonghoon Choi、Yunho Lee、Jung Min Joo

  DOI：10.1021/acs.orglett.0c03732

  日期：2020.12.18

  reactions of five-membered heteroaryl halides and norbornadiene (NBD) were developed. Either direct addition of (benzo)azoles or 2:1 annulation was achieved depending on the propensity of the intermediate complex to undergo palladacycle formation, determined by the nature and substitution pattern of the heteroarene. The obtained exo- and cis-diheteroaryl norbornenes underwent epimerization and retro-Diels–Alder

  开发了五元杂芳基卤化物与降冰片二烯（NBD）的钯催化多组分偶联反应。取决于中间配合物经历palladacycle形成的倾向，可以直接添加（苯并）唑或2：1的环空，这取决于杂芳烃的性质和取代方式。将得到的外-和顺-diheteroaryl降冰片烯后行差向异构化和逆狄尔斯-阿尔德反应，得到相应的反式-异构体和π扩展杂芳族体系，分别展示了NBD的多功能性作为乙炔的合成子。
• Synthesis of Redox-Active Phenanthrene-Fused Heteroarenes by Palladium-Catalyzed C–H Annulation
  作者：Jin Hyeok Jang、Seongmo Ahn、Soo Eun Park、Soeun Kim、Hye Ryung Byon、Jung Min Joo

  DOI：10.1021/acs.orglett.9b04545

  日期：2020.2.21

  Pd-catalyzed C-H annulation reactions of halo- and aryl-heteroarenes were developed using readily available o-bromobiaryls and o-dibromoaryls, respectively. A variety of five-membered heteroarenes rapidly provided the corresponding phenanthrene-fused heteroarenes, which led to the identification of phenanthro-pyrazole and thiazole as new, stable -2 V redox couples. The flexible syntheses and tunability

  分别使用容易获得的邻溴二芳基和邻二溴芳基开发了Pd催化的卤代芳基和芳基杂芳烃的CH环合反应。各种五元杂芳烃迅速提供了相应的菲稠杂芳烃，从而将菲咯并吡唑和噻唑鉴定为新的，稳定的-2 V氧化还原对。这些唑类稠合的菲在很宽的范围内具有灵活的合成能力和氧化还原电位的可调性，有望促进它们作为氧化还原活性有机功能材料的应用。
• 신규 화합물, 이의 제조 방법 및 신규 화합물을 포함하는 레독스 플로우 전지용 음극 활물질, 이를 포함하는 레독스 플로우 전지
  申请人：Pusan National University Industry-University Cooperation Foundation 부산대학교 산학협력단(220040044843) BRN ▼621-82-06530

  公开号：KR20210099840A

  公开（公告）日：2021-08-13

  본 발명은 레독스 안정성이 우수하고 낮은 환원 전위를 갖는 신규 화합물, 이의 제조 방법 및 신규 화합물을 포함하는 레독스 플로우 전지용 음극 활물질, 이를 포함하는 레독스 플로우 전지에 관한 것으로, 본 발명의 신규 화합물은 하기 화학식 1로 표시된다. [화학식 1] 상기 화학식 1에서, het는 적어도 하나의 헤테로 원자를 함유하는 오각 헤테로고리 또는 오각 접합 헤테로고리이고, R, R 및 R는 서로 동일하거나, 상이한 치환기이다.

  本发明涉及一种具有良好的氧化稳定性和低还原电位的新化合物、其制备方法以及用于氧化还原流动电池阴极活性物质的新化合物，以及涉及用于氧化还原流动电池的氧化还原流动电池。本发明的新化合物用化学式1表示如下。[化学式1] 在上述化学式1中，het表示至少含有一个杂环原子的五元杂环或五元接合杂环，R，R和R是相同或不同的取代基。
• AUTOTAXIN INHIBITORS AND USES THEREOF
  申请人：Roppe Jeffrey Roger

  公开号：US20130150326A1

  公开（公告）日：2013-06-13

  Described herein are compounds that are inhibitors of autotaxin. Also described are pharmaceutical compositions and medicaments that include the compounds described herein, as well as methods of using such inhibitors, alone and in combination with other compounds, for treating autotaxin-dependent or autotaxin-mediated conditions or diseases.

  本文介绍了一些抑制自体脂肪酶的化合物。还介绍了包括上述化合物的药物组合物和药物，以及使用这些抑制剂的方法，单独或与其他化合物结合，用于治疗依赖或介导自体脂肪酶的疾病或症状。
• Autotaxin inhibitors and uses thereof
  申请人：Roppe Jeffrey Roger

  公开号：US09000025B2

  公开（公告）日：2015-04-07

  Described herein are compounds that are inhibitors of autotaxin. Also described are pharmaceutical compositions and medicaments that include the compounds described herein, as well as methods of using such inhibitors, alone and in combination with other compounds, for treating autotaxin-dependent or autotaxin-mediated conditions or diseases.

  本文描述了一些抑制自体荧光素酶的化合物。还描述了包括上述化合物的制药组合物和药物，以及使用这些抑制剂的方法，单独或与其他化合物联合治疗自体荧光素酶依赖性或自体荧光素酶介导的疾病或病情。