4-溴-2,3-二氯苯胺 | 56978-48-4

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 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-2,3-二氯苯胺
• 英文名称: 4-bromo-2,3-dichlorophenylamine
• 英文别名: 4-bromo-2,3-dichloroaniline
• CAS: 56978-48-4
• 化学式: C₆H₄BrCl₂N
• mdl: MFCD01764744
• 分子量: 240.914
• InChiKey: KSXHNASRSXNUJH-UHFFFAOYSA-N

物化性质

• 熔点：
  75 °C
• 沸点：
  164 °C
• 密度：
  1.827±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  10
• 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：
  26
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2921420090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-2,3-dichloroaniline
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-2,3-dichloroaniline
CAS number: 56978-48-4

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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: C6H4BrCl2N
Molecular weight: 240.9

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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, nitrogen oxides, hydrogen chloride, 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-2,3-二氯苯胺 生成 2,3-二氯溴苯
  参考文献：
  名称：

  Hurtley, Journal of the Chemical Society, 1901, vol. 79, p. 1303

  摘要：

  DOI：
• 作为产物：
  描述：

  4-溴-3-氯乙酰苯胺 在 乙醇 、 硫酸 、 溶剂黄146 作用下， 生成 4-溴-2,3-二氯苯胺
  参考文献：
  名称：

  Hurtley, Journal of the Chemical Society, 1901, vol. 79, p. 1303

  摘要：

  DOI：

文献信息

• [EN] HETEROBICYCLIC COMPOUNDS FOR INHIBITING THE ACTIVITY OF SHP2<br/>[FR] COMPOSÉS HÉTÉROBICYCLIQUES POUR INHIBER L'ACTIVITÉ DE SHP2
  申请人：TAIHO PHARMACEUTICAL CO LTD

  公开号：WO2020022323A1

  公开（公告）日：2020-01-30

  A compound of formula (I):wherein Ring A, Q, R1,R2, R3, R4, R5, R6, R7, R8, R9, R10, R11,X, a,b, c and d are as defined in the specification.

  其中环A，Q，R1，R2，R3，R4，R5，R6，R7，R8，R9，R10，R11，X，a，b，c和d的化合物的化学式（I）：在规范中定义。
• [EN] THIAZOLES AS MODULATORS OF RORyt<br/>[FR] THIAZOLES UTILISÉS COMME MODULATEURS DE RORYT
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2016069976A1

  公开（公告）日：2016-05-06

  The present invention comprises compounds of Formula I. Formula I wherein: R1, R2, R3, R4, R5, R7, R8, and (A) are defined in the specification. The invention also comprises a compound of Formula I for use in a method of treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is rheumatoid arthritis or psoriasis. The invention also comprises a compound for use in a method of modulating RORγt activity in a mammal by administration of a therapeutically effective amount of at least one compound of claim 1.

  本发明包括公式I的化合物。公式I中：R1、R2、R3、R4、R5、R7、R8和(A)在说明书中定义。该发明还包括用于治疗或改善综合症、紊乱或疾病的公式I化合物，其中所述综合症、紊乱或疾病为类风湿性关节炎或银屑病。该发明还包括用于通过管理治疗有效量的至少一个权利要求1的化合物来调节哺乳动物中RORγt活性的化合物。
• p-Substituted Asymmetric Ureas and Medical Uses Thereof
  申请人：Helsinn Healthcare SA

  公开号：US20150252021A1

  公开（公告）日：2015-09-10

  Disclosed are compounds, compositions and methods for the prevention and/or treatment of diseases which are pathophysiologically mediated by the ghrelin receptor. The compounds have the general Formula I: or pharmaceutically acceptable salts thereof.

  本文披露了一种通过ghrelin受体介导的病理生理机制预防和/或治疗疾病的化合物、组合物和方法。这些化合物具有一般的化学式I：或其药用盐。
• Antibodies to Aripiprazole Haptens and Use Thereof
  申请人：Janssen Pharmaceutica NV

  公开号：US20140057299A1

  公开（公告）日：2014-02-27

  Disclosed is an antibody which binds to aripiprazole, which can be used to detect aripiprazole in a sample such as in a competitive immunoassay method. The antibody can be used in a lateral flow assay device for point-of-care detection of aripiprazole, including multiplex detection of aripiprazole, olanzapine, quetiapine, and risperidone in a single lateral flow assay device.

  揭示的是一种与阿立哌唑结合的抗体，可用于检测样本中的阿立哌唑，例如在竞争性免疫分析方法中使用。该抗体可用于侧向流动测定装置，用于现场检测阿立哌唑，包括在单个侧向流动测定装置中多重检测阿立哌唑、奥兰扎平、奎哌齐和利培酮。
• Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORγt
  作者：Christian Gege、Michael Albers、Olaf Kinzel、Gerald Kleymann、Thomas Schlüter、Christoph Steeneck、Thomas Hoffmann、Xiaohua Xue、Maxwell D. Cummings、John Spurlino、Cynthia Milligan、Anne M. Fourie、James P. Edwards、Kristi Leonard、Kevin Coe、Brian Scott、Dan Pippel、Steven D. Goldberg

  DOI：10.1016/j.bmcl.2020.127205

  日期：2020.6

  Despite diverse chemical series having been reported, combining high potency and nuclear receptor selectivity with good physicochemical properties remains a challenging endeavor in the field of RORγt drug discovery. We recently described the discovery and evaluation of a new class of potent and selective RORγt inverse agonists based on a thiazole scaffold. Herein we describe the successful optimization

  核受体视黄酸受体相关的孤儿受体γt（RORγt）是一种转录因子，可驱动先天和适应性免疫细胞中Th17细胞分化和IL-17产生。IL-23 / IL-17途径与主要的自身免疫和炎性疾病有关。RORγt处于该途径的核心，并代表了利用小分子疗法进行干预的诱人机会。尽管已经报道了各种各样的化学系列，但是在RORγt药物发现领域中，将高效力和核受体选择性与良好的理化性质相结合仍然是具有挑战性的努力。我们最近描述了基于噻唑支架的新型一类强效和选择性RORγt反向激动剂的发现和评估。本文中，我们描述了通过在噻唑核心的4位掺入其他酰胺部分来成功优化此类化合物的方法。在几个优化周期中，我们在维持核受体选择性的同时，降低了人类PXR的活化，提高了溶解度并提高了效力。X射线晶体学分析的化合物1g结合在RORγt的配体结合域的固醇结合位点上，在很大程度上与较早的结构一致，从而指导了对该系列抑制RORγt的分子机制