7-Boc-3-溴-5,6,7,8-四氢咪唑并[1,2-a]吡嗪 | 949922-61-6

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: 7-Boc-3-溴-5,6,7,8-四氢咪唑并[1,2-a]吡嗪
• 中文别名: 3-溴-5,6-二氢咪唑并[1,2-a]吡嗪-7(8H)-甲酸叔丁酯；3-溴-5,6-二氢咪唑并[1,2-A]吡嗪-7(8H)-甲酸叔丁酯
• 英文名称: tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxylate
• 英文别名: tert-butyl 3-bromo-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
• CAS: 949922-61-6
• 化学式: C₁₁H₁₆BrN₃O₂
• mdl: MFCD09701262
• 分子量: 302.171
• InChiKey: YTGNTPFZMKDHEY-UHFFFAOYSA-N

物化性质

• 沸点：
  432.4±35.0 °C(Predicted)
• 密度：
  1.52±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.636
• 拓扑面积：
  47.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 3-bromo-5,6-dihydroimidazo[1,2-a]pyrazine-7(8h)-carboxylate
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: tert-Butyl 3-bromo-5,6-dihydroimidazo[1,2-a]pyrazine-7(8h)-carboxylate
CAS number: 949922-61-6

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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: C11H16BrN3O2
Molecular weight: 302.2

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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：

  7-Boc-3-溴-5,6,7,8-四氢咪唑并[1,2-a]吡嗪 在 盐酸 、 N,N-二异丙基乙胺 、 锌 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 4-chloro-5-(3-(2-(trifluoromethyl)benzyl)-5,6-dihydromidazo[1,2-a]pyrazin-7(8H)-yl)pyridazin-3(2H)-one
  参考文献：
  名称：

  [EN] HETEROCYCLIC COMPOUND, AND INTERMEDIATE THEREOF, PREPARATION METHOD THERFOR AND USE THEREOF
  [FR] COMPOSÉ HÉTÉROCYCLIQUE, ET SON INTERMÉDIAIRE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR UTILISATION
  [ZH] 一种杂环化合物、其中间体、其制备方法及其应用

  摘要：

  公开一种杂环化合物、其中间体、其制备方法及其应用，即提供了一种如式I-a所示的杂环化合物、其互变异构体、其药学上可接受的盐，所述化合物具有更好的水溶性和药代动力学性质。

  公开号：

  WO2022166817A1
• 作为产物：
  描述：

  7-Boc-5,6,7,8-四氢咪唑并[1,2-a]吡嗪 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以700 mg的产率得到7-Boc-3-溴-5,6,7,8-四氢咪唑并[1,2-a]吡嗪
  参考文献：
  名称：

  [EN] HETEROCYCLIC COMPOUND, AND INTERMEDIATE THEREOF, PREPARATION METHOD THERFOR AND USE THEREOF
  [FR] COMPOSÉ HÉTÉROCYCLIQUE, ET SON INTERMÉDIAIRE, LEUR PROCÉDÉ DE PRÉPARATION ET LEUR UTILISATION
  [ZH] 一种杂环化合物、其中间体、其制备方法及其应用

  摘要：

  公开一种杂环化合物、其中间体、其制备方法及其应用，即提供了一种如式I-a所示的杂环化合物、其互变异构体、其药学上可接受的盐，所述化合物具有更好的水溶性和药代动力学性质。

  公开号：

  WO2022166817A1

文献信息

• [EN] BENZODIOXANES FOR INHIBITING LEUKOTRIENE PRODUCTION<br/>[FR] BENZODIOXANNES POUR INHIBER LA PRODUCTION DE LEUCOTRIÈNES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013134226A1

  公开（公告）日：2013-09-12

  The present invention relates to compounds of formula (I) wherein R1 to R3, A, X and n are as defined herein. The compounds of formula (I) are useful as inhibitors of leukotriene A4 hydrolase (LTA4H) and treating LTA4H related disorder. The present invention also relates to pharmaceutical compositions comprising the compounds of formula (I), methods of using these compounds in the treatment of various diseases and disorders, and processes for preparing these compounds.

  本发明涉及式（I）的化合物，其中R1至R3，A，X和n如本文所定义。式（I）的化合物可用作白三烯A4水解酶（LTA4H）的抑制剂，并用于治疗与LTA4H相关的疾病。本发明还涉及包含式（I）化合物的药物组合物，使用这些化合物治疗各种疾病和疾病的方法，以及制备这些化合物的方法。
• BENZODIOXANE INHIBITORS OF LEUKOTRIENE PRODUCTION FOR COMBINATION THERAPY
  申请人：BYLOCK Lars Anders

  公开号：US20130236468A1

  公开（公告）日：2013-09-12

  The present invention relates to a combination comprising compounds of formula (I): wherein R 1 to R 3 , A, X and n are as defined herein, and an additional active agent. The present invention also relates to pharmaceutical compositions comprising these combinations, and methods of using these combinations to treat various diseases and disorders.

  本发明涉及一种组合物，包括式（I）的化合物： 其中R1至R3，A，X和n如本文所定义，并且另外包括一种活性剂。本发明还涉及包括这些组合物的药物组合物，以及使用这些组合物治疗各种疾病和疾病的方法。
• HPK1 ANTAGONISTS AND USES THEREOF
  申请人：Nimbus Saturn, Inc.

  公开号：US20210078996A1

  公开（公告）日：2021-03-18

  The present invention provides compounds, compositions thereof, and methods of using the same for the inhibition of HPK1, and the treatment of HPK1-mediated disorders.

  本发明提供了化合物、其组合物以及使用这些化合物用于抑制HPK1和治疗HPK1介导的疾病的方法。
• Discovery of Aryl Sulfonamides as Isoform-Selective Inhibitors of Na_V1.7 with Efficacy in Rodent Pain Models
  作者：Thilo Focken、Shifeng Liu、Navjot Chahal、Maxim Dauphinais、Michael E. Grimwood、Sultan Chowdhury、Ivan Hemeon、Paul Bichler、David Bogucki、Matthew Waldbrook、Girish Bankar、Luis E. Sojo、Clint Young、Sophia Lin、Noah Shuart、Rainbow Kwan、Jodie Pang、Jae H. Chang、Brian S. Safina、Daniel P. Sutherlin、J. P. Johnson、Christoph M. Dehnhardt、Tarek S. Mansour、Renata M. Oballa、Charles J. Cohen、C. Lee Robinette

  DOI：10.1021/acsmedchemlett.5b00447

  日期：2016.3.10

  isoform-selective inhibitors of the human sodium channel hNaV1.7. The optimization of these inhibitors is described. We aimed to improve potency against hNaV1.7 while minimizing off-target safety concerns and generated compound 3. This agent displayed significant analgesic effects in rodent models of acute and inflammatory pain and demonstrated that binding to the voltage sensor domain 4 site of NaV1.7 leads to

  我们报告了一系列新型的芳基磺酰胺类化合物，它们可作为人类钠通道hNa V 1.7的纳摩尔强效，亚型选择性抑制剂。描述了这些抑制剂的优化。我们旨在提高针对hNa V 1.7的效力，同时将脱靶安全隐患降至最低，并生成化合物3。该剂在急性和炎性疼痛的啮齿动物模型中表现出显着的镇痛作用，并证明与Na V 1.7的电压传感器结构域4的结合导致体内的镇痛作用。我们的发现证实了hNa V 1.7作为治疗疼痛的药物靶标的重要性。
• [EN] DIKETO AZOLOPIPERIDINES AND AZOLOPIPERAZINES AS ANTI-HIV AGENTS<br/>[FR] DICÉTO-AZOLOPIPÉRIDINES ET AZOLOPIPÉRAZINES EN TANT QU'AGENTS ANTI-VIH
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2009158394A1

  公开（公告）日：2009-12-30

  Compounds having drug and bio-affecting properties, their pharmaceutical compositions and methods of use are set forth. In particular, diketo fused azolopiperidine and azolopiperazine derivatives that possess unique antiviral activity are provided. These compounds are useful the treatment of HIV and AIDS.

  具有药物和生物影响特性的化合物，其药物组合物和使用方法已经列出。具体来说，提供了具有独特抗病毒活性的二酮融合的咪唑哌啶和咪唑哌嗪衍生物。这些化合物对治疗艾滋病毒和艾滋病非常有用。