3-溴-1,2-二氨基苯 | 1575-36-6

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 芳香烃
• 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: 3-溴-1,2-二氨基苯
• 中文别名: 1,2-二氨基-3-溴苯；3-溴-1,2-苯二胺；3-溴苯-1,2-二胺
• 英文名称: 3-bromobenzene-1,2-diamine
• 英文别名: 3-bromo-o-phenylenediamine；3-bromo-1,2-diaminobenzene；3-bromo-1,2-benzenediamine；3-bromo-1,2-phenylenediamine
• CAS: 1575-36-6
• 化学式: C₆H₇BrN₂
• 分子量: 187.039
• InChiKey: VWYTZNPMXYCBPK-UHFFFAOYSA-N

物化性质

• 熔点：
  125-126 °C
• 沸点：
  127-128 °C
• 密度：
  1.697±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2921590090
• 危险类别码：
  R43
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存储条件为2-8°C，并需保存在惰性气体中，避免光照。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-1,2-diaminobenzene
Synonyms: 3-Bromobenzene-1,2-diamine

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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: 3-Bromo-1,2-diaminobenzene
CAS number: 1575-36-6

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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.
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: C6H7BrN2
Molecular weight: 187.0

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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, 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：

  3-溴-1,2-二氨基苯 在 盐酸 、 potassium carbonate 、 caesium carbonate 作用下， 以 甲醇 为溶剂， 反应 42.25h， 生成 4,4'-Dibromo-1,1'-bis-(4-tert-butyl-benzyl)-1H,1'H-[2,2']bibenzoimidazolyl
  参考文献：
  名称：

  Bates, George B.; Parker, David; Tasker, Peter A., Journal of the Chemical Society. Perkin Transactions 2 (2001), 1996, vol. 6, p. 1117 - 1125

  摘要：

  DOI：
• 作为产物：
  描述：

  2,1,3-苯并噻二唑 在 sodium tetrahydroborate 、 氢溴酸 、 溴 作用下， 以 乙醇 、 水 为溶剂， 生成 3-溴-1,2-二氨基苯
  参考文献：
  名称：

  L-shaped benzimidazole fluorophores: synthesis, characterization and optical response to bases, acids and anions

  摘要：

  合成了九种L型的苯并咪唑类荧光团，并进行了计算评估和光谱表征。这些"半十字形"荧光团通过从适度到显著变化的荧光响应，能够感知碱基、酸和阴离子。

  DOI：

  10.1039/c2cc37120k

文献信息

• [EN] QUINUCLIDINE COMPOUNDS AS ALPHA-7 NICOTINIC ACETYLCHOLINE RECEPTOR LIGANDS<br/>[FR] COMPOSÉS QUINUCLIDINE EN TANT QUE LIGANDS DU RÉCEPTEUR NICOTINIQUE ALPHA-7 DE L'ACÉTYLCHOLINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016073407A1

  公开（公告）日：2016-05-12

  There are disclosed a series of quinuclidines having the Formula (I). which bind to the nicotinic α7 receptor and may be useful for the treatment of disorders of the central nervous system.

  揭示了一系列具有化学式（I）的喹诺啉类化合物，它们与尼古丁型α7受体结合，可能对中枢神经系统疾病的治疗有用。
• [EN] AMIDES AS PIM INHIBITORS<br/>[FR] AMIDES CONVENANT COMME INHIBITEURS DES PIM
  申请人：AMGEN INC

  公开号：WO2013130660A1

  公开（公告）日：2013-09-06

  The invention relates to amide-containing compounds of formula (1), and salts thereof. In some embodiments, the invention relates to inhibitors or modulators of Pim-1 and/or Pim-2, and/or Pim-3 protein kinase activity or enzyme function. In still further embodiments, the invention relates to pharmaceutical compositions comprising compounds disclosed herein, and their use in the prevention and treatment of Pim kinase related conditions and diseases, preferably cancer.

  本发明涉及式(1)的含酰胺化合物及其盐。在一些实施例中，本发明涉及Pim-1和/或Pim-2和/或Pim-3蛋白激酶活性或酶功能的抑制剂或调节剂。在更进一步的实施例中，本发明涉及包含本文披露的化合物的药物组合物，及其用于预防治疗Pim激酶相关状况和疾病，尤其是癌症的应用。
• 페나진계 화합물 및 이를 포함하는 유기발광소자
  申请人：LT Materials Co.,Ltd. 엘티소재주식회사(120060104982) Corp. No ▼ 110111-3251082BRN ▼104-81-94599

  公开号：KR101612903B1

  公开（公告）日：2016-04-19

  본 발명은 페나진계 화합물 및 이를 포함하는 유기발광소자에 관한 것이다.

  本发明涉及苯并氮杂化合物及其包含的有机发光二极管。
• Discovery of Novel Benzimidazole and Indazole Analogues as Tubulin Polymerization Inhibitors with Potent Anticancer Activities
  作者：Yichang Ren、Yuxi Wang、Gang Li、Zherong Zhang、Lingling Ma、Binbin Cheng、Jianjun Chen

  DOI：10.1021/acs.jmedchem.0c01837

  日期：2021.4.22

  Novel indazole and benzimidazole analogues were designed and synthesized as tubulin inhibitors with potent antiproliferative activities. Among them, compound 12b exhibited the strongest inhibitory effects on the growth of cancer cells with an average IC50 value of 50 nM, slightly better than colchicine. 12b exhibited nearly equal potency against both, a paclitaxel-resistant cancer cell line (A2780/T

  设计并合成了新型吲唑和苯并咪唑类似物，作为具有有效抗增殖活性的微管蛋白抑制剂。其中，化合物12b对癌细胞的生长表现出最强的抑制作用，平均IC 50值为50 nM，略高于秋水仙碱。12b对紫杉醇抗性癌细胞系（A2780 / T，IC 50 = 9.7 nM）和相应的亲代细胞系（A2780S，IC 50 = 6.2 nM）表现出几乎相等的效力，因此在体外有效克服了对紫杉醇的抗性。12b的晶体结构通过X射线晶体学分析，将与微管蛋白复合的化合物拆分至2.45Å分辨率，并确认其直接结合至秋水仙碱位点。此外，12b在黑素瘤肿瘤模型中显示出显着的体内抗肿瘤功效，肿瘤生长抑制率分别为78.70％（15 mg / kg）和84.32％（30 mg / kg）。总的来说，这项工作表明12b是一种有前途的铅化合物，作为潜在的抗癌剂值得进一步研究。
• [EN] PYRAZOLOPYRAZINES ACTING ON CANCERS VIA INHIBITION OF CDK12<br/>[FR] PYRAZOLOPYRAZINES AGISSANT SUR DES CANCERS PAR INHIBITION DE CDK12
  申请人：BAYER AG

  公开号：WO2021176049A1

  公开（公告）日：2021-09-10

  The present invention provides compounds of general formula (I) in which X, R1, R2 and R3 are as described and defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds, and the use of said compounds for manufacturing pharmaceutical compositions for the treatment and/or prophylaxis of diseases, in particular of hyperproliferative disorders such as cancer disorders, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)中X、R1、R2和R3如所述和定义的化合物，制备所述化合物的方法，用于制备所述化合物的中间化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗和/或预防疾病的药物组合物，特别是治疗癌症等高增殖性疾病的药物组合物，作为唯一药剂或与其他活性成分结合使用。