3-溴-4-甲基苯磺酰胺 | 210824-69-4

• 物质功能分类: 原料药 - 人工合成抗感染类药 - 磺胺类药及增效剂
• 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: 3-溴-4-甲基苯磺酰胺
• 英文名称: 3-bromo-4-methylbenzenesulfonamide
• CAS: 210824-69-4
• 化学式: C₇H₈BrNO₂S
• 分子量: 250.116
• InChiKey: CFMBNGJNYNLPDL-UHFFFAOYSA-N

物化性质

• 沸点：
  379.0±52.0 °C(Predicted)
• 密度：
  1.658±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  68.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Bromo-4-methylbenzenesulfonamide
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: 3-Bromo-4-methylbenzenesulfonamide
CAS number: 210824-69-4

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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: C7H8BrNO2S
Molecular weight: 250.1

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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, sulfur oxides.

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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-4-甲基苯磺酰胺 在 palladium diacetate 盐酸 、 sodium carbonate 、 三苯基膦 作用下， 以 甲醇 、 乙醇 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 11.0h， 生成 Ethyl 2-butyl-3-[5'-sulfamoyl-2'-methylbiphenyl-4-ylmethyl]-5-methyl-sulfanyl-3H-imidazole-4-carboxylate
  参考文献：
  名称：

  Five-membered heterocycles having biphenylsulfonyl substitution, with sulfonylcyanamide side chain, compositions containing them, and methods of using them

  摘要：

  具有联苯磺酰基取代的五元杂环化合物，其制备方法，它们作为药物或诊断工具的用途，以及包含它们的药物。在式I的化合物中，符号具有索赔中指示的含义，具有出色的抗心律失常性能，并表现出心脏保护成分。它们可以预防性地抑制或大大减少在缺血诱导损伤形成过程中的病理生理过程，特别是在缺血诱导的心律失常的引发中。此外，它们对细胞增殖具有强大的抑制作用。

  公开号：

  US06335451B1
• 作为产物：
  描述：

  3-溴-4-甲基苯胺 在 copper(l) chloride 、 copper dichloride 盐酸 、 sodium nitrite 、 二氧化硫 、 氨 作用下， 以 水 为溶剂， 反应 0.83h， 以2.5 g的产率得到3-溴-4-甲基苯磺酰胺
  参考文献：
  名称：

  Five-membered heterocycles having biphenylsulfonyl substitution, with sulfonylcyanamide side chain, compositions containing them, and methods of using them

  摘要：

  具有联苯磺酰基取代的五元杂环化合物，其制备方法，它们作为药物或诊断工具的用途，以及包含它们的药物。在式I的化合物中，符号具有索赔中指示的含义，具有出色的抗心律失常性能，并表现出心脏保护成分。它们可以预防性地抑制或大大减少在缺血诱导损伤形成过程中的病理生理过程，特别是在缺血诱导的心律失常的引发中。此外，它们对细胞增殖具有强大的抑制作用。

  公开号：

  US06335451B1

文献信息

• [EN] PHENOXY ACETIC ACID DERIVATIVES<br/>[FR] DÉRIVÉS D'ACIDE PHÉNOXYACÉTIQUE
  申请人：MERCK SERONO SA

  公开号：WO2010092043A1

  公开（公告）日：2010-08-19

  The present invention provides phenoxyacetic acid derivatives of Formula (I) for the treatment of CRTH2 related disorders and disease selected from asthma, atopic dermatitis and inflammatory dermatoses.

  本发明提供了用于治疗与CRTH2相关的疾病和疾病（包括哮喘、特应性皮炎和炎症性皮肤病）的Formula（I）的苯氧乙酸衍生物。
• A hit deconstruction approach for the discovery of fetal hemoglobin inducers
  作者：Andrew B. Benowitz、H. Christian Eberl、Connie L. Erickson-Miller、Aidan G. Gilmartin、Elizabeth R. Gore、Monica N. Montoute、Zining Wu

  DOI：10.1016/j.bmcl.2018.10.032

  日期：2018.12

  unmet medical need. De-repression of fetal hemoglobin in erythrocytes is a clinically validated approach for the management of sickle cell disease, but the only FDA-approved medicine for this purpose has limitations to its use. We conducted a phenotypic screen in human erythroid progenitor cells to identify molecules with the ability to de-repress fetal hemoglobin, which resulted in the identification

  β-血红蛋白病（例如镰状细胞病）代表了全球主要的未满足医疗需求。抑制胎儿红血球中血红蛋白的含量是临床验证的治疗镰状细胞疾病的方法，但是唯一获得FDA批准的用于此目的的药物在使用中受到限制。我们在人类红系祖细胞中进行了表型筛选，以鉴定具有抑制胎儿血红蛋白抑制能力的分子，从而鉴定出含有苯并氧杂硼酸的命中化合物1。发现该化合物具有适度的细胞效价和铅样药代动力学，但没有可优化的可识别SAR。密切相关的类似物1的系统解构揭示了片段状羧酸12，然后对其进行优化以提供四唑31，与1相比，四唑31的细胞效能提高了约100倍，在大鼠中的口服暴露水平较高，并且具有出色的溶解度。
• Phthalazine, aza- and diaza-phthalazine compounds and methods of use
  申请人：Tasker Andrew

  公开号：US20060199817A1

  公开（公告）日：2006-09-07

  The present invention comprises a new class of compounds useful for the prophylaxis and treatment of protein kinase mediated diseases, including inflammation and related conditions. The compounds have a general Formula I wherein A 1 , A 2 , B, R 1 , R 2 , R 3 and R 4 are defined herein. The invention also comprises pharmaceutical compositions including one or more compounds of Formula I, uses of such compounds and compositions for treatment of kinase mediated diseases including rheumatoid arthritis, psoriasis and other inflammation disorders, as well as intermediates and processes useful for the preparation of compounds of Formula I.

  本发明包括一类新的化合物，用于预防和治疗蛋白激酶介导的疾病，包括炎症及相关状况。这些化合物的通用公式为I 其中A 1 ，A 2 ，B，R 1 ，R 2 ，R 3 和R 4 在此定义。该发明还包括包括一个或多个I公式化合物的药物组合物，以及使用这些化合物和组合物治疗激酶介导的疾病，包括类风湿性关节炎，银屑病和其他炎症性疾病，以及用于制备I公式化合物的中间体和工艺。
• [EN] AMINO PYRIDINE DERIVATIVES AS PHOSPHATIDYLINOSITOL 3-KINASE INHIBITORS<br/>[FR] DÉRIVÉS AMINÉS DE PYRIDINE UTILISABLES EN TANT QU'INHIBITEURS DE LA PHOSPHATIDYLINOSITOL 3-KINASE
  申请人：NOVARTIS AG

  公开号：WO2015162456A1

  公开（公告）日：2015-10-29

  The present invention provides compounds of formula (I) which inhibit the activity of PI 3-kinase gamma isoform, which are useful for the treatment of diseases mediated by the activation of PI 3-kinase gamma isoform.

  本发明提供了公式(I)的化合物，这些化合物抑制PI 3-激酶γ异构体的活性，对于治疗由PI 3-激酶γ异构体激活介导的疾病是有用的。
• Pyridine derivatives and pharmaceutical compositions containing them
  申请人：AstraZeneca AB

  公开号：US06300352B1

  公开（公告）日：2001-10-09

  The invention relates to novel pyridyl derivatives, their use as medicaments, pharmaceutical formulations containing them and methods for their preparation.

  这项发明涉及新型吡啶衍生物，其用作药物，含有它们的药物配方以及它们的制备方法。