1-溴-3-碘-2-甲基苯 | 97456-81-0

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类卤化物
• 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: 1-溴-3-碘-2-甲基苯
• 中文别名: 2-溴-6-碘甲苯
• 英文名称: 1-bromo-3-iodo-2-methylbenzene
• 英文别名: 2-bromo-6-iodotoluene；1-bromo-3-iodo-2-toluene
• CAS: 97456-81-0
• 化学式: C₇H₆BrI
• 分子量: 296.933
• InChiKey: DAHKMTOSYFBPOX-UHFFFAOYSA-N

物化性质

• 沸点：
  265.5±28.0 °C(Predicted)
• 密度：
  2.062±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存储条件：2-8℃，请避免光照并保持干燥、密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Bromo-3-iodo-2-methylbenzene
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-3-iodo-2-methylbenzene
CAS number: 97456-81-0

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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: C7H6BrI
Molecular weight: 296.9

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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, hydrogen Iodide.

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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

制备方法与用途

2-溴-6-碘甲苯可以作为有机合成中间体和医药中间体，主要应用于实验室研发和化工生产过程。

反应信息

• 作为反应物：
  描述：

  1-溴-3-碘-2-甲基苯 在 N-溴代丁二酰亚胺(NBS) 、 过氧化氢苯甲酰 、 铜 作用下， 以 四氯化碳 、 二甲基亚砜 为溶剂， 反应 11.17h， 生成 methyl 6-[3-bromo-2-(cyanomethyl)phenyl]-1,3-benzodioxole-5-carboxylate
  参考文献：
  名称：

  阿朴加兰他敏类似物的合成作为α-肾上腺素能阻断剂。八。4-和9-溴-5,6,7,8-四氢二苯并[c，e]偶氮辛及其亚甲基二氧基衍生物的合成。

  摘要：

  通过光解被碘原子和溴原子取代的 N-苄基-β-苯乙胺（8a, b 和 9a,b）的盐酸盐，制备了 apogalanthamine 类似物 4-和 9-溴-5, 6, 7, 8-四氢二苯并 [c, e] 氮杂环辛（5a 和 6a）及其亚甲二氧基衍生物（5b 和 6b）。通过热合成，还分别从联苯化合物 17a 和 17b 中得到了二苯并 [c, e] 叠氮化合 物 6a 和 6b。

  DOI：

  10.1248/cpb.33.1260
• 作为产物：
  描述：

  3-溴-2-甲基苯胺 在 对甲苯磺酸 、 sodium nitrite 、 potassium iodide 作用下， 以 水 、 乙腈 为溶剂， 反应 0.67h， 以98.1%的产率得到1-溴-3-碘-2-甲基苯
  参考文献：
  名称：

  新型三环芳香杂环化合物，及其制备方法、药物组合物和应用

  摘要：

  本发明提供了一种新型三环芳香杂环化合物，及其制备方法、药物组合物和应用，具体地，本发明提供了一种如下式I所示的化合物，或其光学异构体、水合物、溶剂合物，或其药学上可接受的盐；其中，各基团的定义如说明书中所述。所述的式I化合物可以用于治疗与PD‑1/PD‑L1信号通路有关的疾病。

  公开号：

  CN112457308A

文献信息

• [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。
• Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase
  作者：Sarah F. Giardina、Douglas S. Werner、Maneesh Pingle、Philip B. Feinberg、Kenneth W. Foreman、Donald E. Bergstrom、Lee D. Arnold、Francis Barany

  DOI：10.1021/acs.jmedchem.9b01689

  日期：2020.3.26

  setting for the rational design of bivalent inhibitors that bridge two adjacent sites. Using diol, hydroxymethyl phenols or benzoyl methyl hydroxamates, and boronic acid chemistries to reversibly join two [3-(1-acylpiperidin-4-yl)phenyl]methanamine core ligands, we have successfully produced a series of self-assembling heterodimeric inhibitors. These heterodimeric tryptase inhibitors demonstrate superior

  β-色氨酸酶是一种同四聚体丝氨酸蛋白酶，具有面对中央孔的四个相同的活性位点，为桥接两个相邻位点的二价抑制剂的合理设计提供了优化的环境。使用二醇，羟甲基苯酚或苯甲酰基甲基异羟肟酸酯，以及硼酸化学方法可逆地连接两个[3-（1-酰基哌啶丁-4-基）苯基]甲胺核心配体，我们成功生产了一系列自组装的异二聚抑制剂。与单体抑制模式相比，这些异二聚体类胰蛋白酶抑制剂具有更高的活性。X射线晶体学验证了抑制作用的二聚体机制，并且化合物在HMC1异种移植模型中显示出对相关蛋白酶的高选择性，良好的靶标结合和类胰蛋白酶抑制作用。从44种硼酸和88种二醇衍生物中筛选了3872种可能的组合，发现了产生纳摩尔抑制作用的几种组合，而七对独特的组合产生的效能比单体抑制作用提高了100倍以上。这些异二聚体类胰蛋白酶抑制剂证明了目标驱动的组合化学以小分子形式递送二价药物的能力。
• 含三嗪基团的化合物及其应用和一种有机电 致发光器件
  申请人：北京绿人科技有限责任公司

  公开号：CN108409773B

  公开（公告）日：2021-02-09

  本发明涉及有机电致发光器件领域，公开了含三嗪基团的化合物及其应用和一种有机电致发光器件，该化合物具有式(1)、式(2)或式(3)所示的结构，A表示三嗪基，且该三嗪基的至少一个碳原子上的氢由芳基取代；B表示芴基，且该芴基的五元环上的亚甲基的碳原子上的两个氢均由烃基取代；C表示与至少两个苯基连接的硅基。本发明的同时含有芴基团、苯基硅基团、三嗪基团的新化合物能够提高材料的三线态能级，而且能够使材料同时具备较高的空穴迁移率和电子迁移率。A‑L11‑B‑L12‑C式(1)A‑L21‑C‑L22‑B式(2)B‑L31‑A‑L32‑C式(3)。
• MONOMERS CAPABLE OF DIMERIZING IN AN AQUEOUS SOLUTION, AND METHODS OF USING SAME
  申请人：Barany Francis

  公开号：US20140194383A1

  公开（公告）日：2014-07-10

  Described herein are monomers capable of forming a biologically useful multimer when in contact with one, two, three or more other monomers in an aqueous media. In one aspect, such monomers may be capable of binding to another monomer in an aqueous media (e.g. in vivo) to form a multimer, (e.g. a dimer). Contemplated monomers may include a ligand moiety, a linker element, and a connector element that joins the ligand moiety and the linker element. In an aqueous media, such contemplated monomers may join together via each linker element and may thus be capable of modulating one or more biomolecules substantially simultaneously, e.g., modulate two or more binding domains on a protein or on different proteins.

  本发明描述了在水中介质中与一个、两个、三个或更多其他单体接触时能够形成具有生物学用途的多聚体的单体。在一方面，这样的单体可能能够在水介质中（例如，体内）与另一个单体结合形成多聚体（例如，二聚体）。考虑的单体可能包括一个配体部分、一个连接元素和一个连接器元素，连接器元素连接配体部分和连接元素。在水介质中，这样的考虑单体可能通过每个连接元素相互连接，因此可能能够实质上同时调节一个或多个生物分子，例如，调节蛋白质上的两个或多个结合域，或者调节不同蛋白质上的结合域。
• COMPOUNDS FOR TREATMENT OF PD-L1 DISEASES
  申请人：CHEMOCENTRYX, INC.

  公开号：US20210002229A1

  公开（公告）日：2021-01-07

  Compounds are provided that are useful as immunomodulators. The compounds have the Formula (I) including stereoisomers and pharmaceutically acceptable salts thereof, wherein R 1a , R 1b , R 1c , R 1d , R 2a , R 2b , R 3 , R 3a , R 4 , R 5 , R 6 , R 7 , R 8 and the subscript n are as defined herein. Methods associated with preparation and use of such compounds, as well as pharmaceutical compositions comprising such compounds, are also disclosed.

  提供了一些作为免疫调节剂有用的化合物。这些化合物具有式(I)，包括立体异构体和其药用可接受盐，其中R1a、R1b、R1c、R1d、R2a、R2b、R3、R3a、R4、R5、R6、R7、R8和下标n如本文所定义。还公开了与制备和使用这些化合物相关的方法，以及包含这些化合物的药物组合物。