4-溴-2-氟苄胺 | 112734-22-2

• 物质功能分类: 有机原料 - 氨基化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-溴-2-氟苄胺
• 中文别名: 2-氟-4-溴苄胺
• 英文名称: 4-bromo-2-fluorobenzylamine
• 英文别名: (4-bromo-2-fluorophenyl)methanamine；2-fluoro-4-bromobenzylamine；1-(4-bromo-2-fluorophenyl)methanamine
• CAS: 112734-22-2
• 化学式: C₇H₇BrFN
• mdl: MFCD00153076
• 分子量: 204.042
• InChiKey: RLTFBWCBGIZCDQ-UHFFFAOYSA-N

物化性质

• 沸点：
  244.5±25.0 °C(Predicted)
• 密度：
  1.571±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  避免与不相容的材料接触，特别是强氧化剂。

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  26
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi,C
• 危险类别码：
  R34
• 危险品运输编号：
  2735
• 海关编码：
  2921499090
• 包装等级：
  Ⅲ
• 危险类别：
  8
• 安全说明：
  S26,S36/37/39,S45
• 危险性防范说明：
  P260,P264,P270,P280,P301+P330+P331,P302+P352,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P405,P501
• 危险性描述：
  H302,H312,H314
• 储存条件：
  密封储存，应存放在阴凉、干燥的库房中，并远离腐蚀性物质。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-2-fluorobenzylamine
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-2-fluorobenzylamine
CAS number: 112734-22-2

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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: C7H7BrFN
Molecular weight: 204

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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 fluoride, 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-2-氟苄胺 在 氯化亚砜 、 potassium carbonate 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.5h， 生成 2-(4-Bromo-2-fluoro-benzyl)-4-chlorocarbonylmethyl-1,3-dioxo-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid methyl ester
  参考文献：
  名称：

  衍生自异喹啉-1,3-二酮的新型螺琥珀酰亚胺醛糖还原酶抑制剂：2-[（（4-溴-2-氟苯基）甲基] -6-氟螺[异喹啉-4（1H），3'-吡咯烷] -1,2 '，3,5'（2H）-同质子和同类物。1。

  摘要：

  在糖尿病性高血糖症期间形成的高浓度血浆葡萄糖会迅速转化为组织中的葡萄糖水平高，而葡萄糖的摄取与胰岛素无关。在这些包括晶状体，视网膜，神经和肾脏的组织中，过量的葡萄糖进入山梨醇（多元醇）途径。该途径中的第一个酶，醛糖还原酶，将葡萄糖还原为山梨糖醇。据信糖尿病引起的通过多元醇途径的葡萄糖通量增加在糖尿病某些慢性并发症的发展中起重要作用。抑制醛糖还原酶活性并阻止葡萄糖通过多元醇途径的化合物可预防糖尿病动物的神经病变和肾病的发展，并中断糖尿病患者的神经病变的进展。在这里，我们描述了新型醛糖还原酶抑制剂的制备和表征。基于异喹啉-1,3-二酮构架，对这些螺[isoquinoline-4（1H），3'-吡咯烷] -1,2'，3,5'-（2H）-四氢萘进行了体外评估使用部分纯化的牛晶状体醛糖还原酶制剂抑制甘油​​醛还原的能力，以及体内抑制半乳糖喂养的大鼠晶状体和坐骨神经中半乳糖醇积累的能力。在异喹啉-1,

  DOI：

  10.1021/jm00039a017
• 作为产物：
  描述：

  2-氟-4-溴苯腈 在 锂硼氢 、 diisopropopylaminoborane 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 以90%的产率得到4-溴-2-氟苄胺
  参考文献：
  名称：

  二异丙基氨基硼烷将脂肪族和芳香族腈还原为伯胺

  摘要：

  在催化量的硼氢化锂（LiBH 4）的存在下，二异丙基氨基硼烷[BH 2 N（i Pr）2 ]可以以优异的产率还原多种脂族和芳族腈。BH 2 N（我PR）2可以通过两种方法来制备：首先通过使diisopropylamineborane [（我PR）2 N：BH 3 ]与1.1当量的ñ -丁基锂（正-甲基碘丁基锂）（MEI），或使i PrN：BH 3与1当量的n- BuLi反应，然后使三甲基甲硅烷基氯（TMSCl）反应。BH发现用MeI制备的2 N（i Pr）2在环境温度下可将苄腈还原为相应的苄胺，而用TMSCl制备的二异丙基氨基硼烷不会还原腈，除非催化量的锂离子源（如LiBH 4或四苯基硼酸锂（ LiBPh 4），添加到反应中。通常在芳族环上具有一个或多个吸电子基团的苄腈的还原要快得多，产率更高。例如，在25°C下放置5 h后，以99％的收率将2,4-二氯苄腈成功还原为2,4-二氯苄胺。另一

  DOI：

  10.1021/jo8023329
• 作为试剂：
  描述：

  methyl 2-(2-(2,2,2-trichloroacetyl)-1-pyrrolyl)acetate 、 4-溴-2-氟苄胺 在 4-溴-2-氟苄胺 作用下， 以68的产率得到2-(4-bromo-2-fluorobenzyl)pyrrolo[1,2-a]pyrazine-1,3(2H,4H)-dione
  参考文献：
  名称：

  Org. Lett. 2010, 12, 1276-1279

  摘要：

  DOI：

文献信息

• Development of indole sulfonamides as cannabinoid receptor negative allosteric modulators
  作者：Iain R. Greig、Gemma L. Baillie、Mostafa Abdelrahman、Laurent Trembleau、Ruth A. Ross

  DOI：10.1016/j.bmcl.2016.08.018

  日期：2016.9

  CB1-mediated effects. Thus, a greater range of molecular tools are required to allow definitive elucidation of the effects of CB1 allosteric modulation. In this study, we show a novel series of indole sulfonamides. Compounds 5e and 6c (ABD1075) had potencies of 4 and 3nM respectively, and showed good oral exposure and CNS penetration, making them highly versatile tools for investigating the therapeutic

  现有的CB1阴性变构调节剂（NAM）属于结构类别的有限范围。尽管具有CB1 NAM的理论潜力，但已发表的体内研究通常不能证明预期的与治疗相关的CB1介导的作用。因此，需要更大范围的分子工具才能明确阐明CB1变构调节作用。在这项研究中，我们显示了一系列新颖的吲哚磺酰胺。化合物5e和6c（ABD1075）的效力分别为4和3nM，并显示出良好的口服暴露和CNS渗透性，使其成为研究大麻素系统的变构调节作用的潜在治疗工具。
• [EN] PYRIDIN-3-YL ACETIC ACID DERIVATIVES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] DÉRIVÉS D'ACIDE PYRIDIN-3-YLE ACÉTIQUE UTILISÉS EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：VIIV HEALTHCARE UK NO 5 LTD

  公开号：WO2018127800A1

  公开（公告）日：2018-07-12

  Disclosed are compounds of Formula I, including pharmaceutically acceptable salts, pharmaceutical compositions comprising the compounds, methods for making the compounds and their use in inhibiting HIV integrase and treating those infected with HIV or AIDS. (I)

  公开了公式I的化合物，包括药用可接受的盐、包含这些化合物的药物组合物、制备这些化合物的方法，以及它们在抑制HIV整合酶和治疗HIV或艾滋病感染者中的用途。
• [EN] IMIDAZO [1, 2 - B] PYRIDAZINE - BASED COMPOUNDS, COMPOSITIONS COMPRISING THEM, AND USES THEREOF<br/>[FR] COMPOSÉS À BASE D'IMIDAZO [1, 2-B] PYRIDAZINE, COMPOSITIONS LES COMPRENANT ET UTILISATIONS DE CEUX-CI
  申请人：LEXICON PHARMACEUTICALS INC

  公开号：WO2013134219A1

  公开（公告）日：2013-09-12

  Imidazo[1,2-b]pyridazine-based compounds of the formula (I): are disclosed, wherein R1, R2 and R3 are defined herein. Compositions comprising the compounds and methods of their use to treat, manage and/or prevent diseases and disorders mediated by mediated by adaptor associated kinase 1 activity are also disclosed.

  基于咪唑并[1,2-b]吡啶嗪的化合物的公式（I）被披露，其中R1、R2和R3在此处被定义。还披露了包含这些化合物的组合物以及它们用于治疗、管理和/或预防由适配器相关激酶1活性介导的疾病和紊乱的方法。
• Substituted Methanesulfonamide Derivatives as Vanilloid Receptor Ligands
  申请人：Gruenenthal GmbH

  公开号：US20130079373A1

  公开（公告）日：2013-03-28

  The invention relates to substituted methanesulfonamide derivatives as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及取代甲磺酰胺衍生物作为辣椒素受体配体，含有这些化合物的药物组合物，以及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。
• [EN] AMINE SUBSTITUTED METHANESULFONAMIDE DERIVATIVES AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DÉRIVÉS DE MÉTHANESULFONAMIDE À SUBSTITUTION AMINE EN TANT QUE LIGANDS DES RÉCEPTEURS DES VANILLOÏDES
  申请人：GRUENENTHAL GMBH

  公开号：WO2013045451A1

  公开（公告）日：2013-04-04

  The invention relates to amine substituted methanesulfonamide derivatives of formula (I) as vanilloid receptor ligands, to pharmaceutical compositions containing these compounds and also to these compounds for use in the treatment and/or prophylaxis of pain and further diseases and/or disorders.

  这项发明涉及公式（I）的胺取代甲磺酰胺衍生物作为辣椒素受体配体，涉及含有这些化合物的药物组合物，以及这些化合物用于治疗和/或预防疼痛以及其他疾病和/或紊乱。