N,N-二甲基-3-溴-4-甲基苯磺酰胺 | 850429-72-0

• 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: N,N-二甲基-3-溴-4-甲基苯磺酰胺
• 中文别名: N,N-二甲基3-溴-4-甲基苯磺酰胺
• 英文名称: N,N-dimethyl-3-bromo-4-methylbenzenesulfonamide
• 英文别名: N,N-Dimethyl 3-bromo-4-methylbenzenesulfonamide；3-bromo-N,N,4-trimethylbenzenesulfonamide
• CAS: 850429-72-0
• 化学式: C₉H₁₂BrNO₂S
• 分子量: 278.17
• InChiKey: RCPZZSIJSKYSNK-UHFFFAOYSA-N

物化性质

• 沸点：
  351.1±52.0 °C(Predicted)
• 密度：
  1.484±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  3

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N,N-Dimethyl 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: N,N-Dimethyl 3-bromo-4-methylbenzenesulfonamide
CAS number: 850429-72-0

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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.
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: C9H12BrNO2S
Molecular weight: 278.2

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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：

  tert-butyl (4-chloro-2-ethynylphenoxy)acetate 、 N,N-二甲基-3-溴-4-甲基苯磺酰胺 在 哌啶 、 trans-bis(triphenylphosphine)palladium dichloride 、 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 18.0h， 生成 {4-chloro-2-[(5-dimethylaminosulfonyl-2-methylphenyl)ethynyl]phenoxy}acetic acid
  参考文献：
  名称：

  Discovery of Potent, Selective, and Orally Bioavailable Alkynylphenoxyacetic Acid CRTH2 (DP2) Receptor Antagonists for the Treatment of Allergic Inflammatory Diseases

  摘要：

  New phenoxyacetic acid antagonists of CRTH2 are described. Following the discovery of a hit compound by a focused screening, high protein binding was identified as its main weakness. Optimization aimed at reducing serum protein binding led to the identification of several compounds that showed not only excellent affinities for the receptor (41 compounds with K-i < 10 nM) but also excellent potencies in a human whole blood assay (IC50 < 100 nM; PGD2-induced eosinophil shape change). Additional optimization of the PK characteristics led to the identification of several compounds suitable for in vivo testing. Of these, 19k and 19s were tested in two different pharmacological models (acute FITC-mediated contact hypersensitivity and ovalbumin-induced eosinophilia models) and found to be active after oral dosing (10 and 30 mg/kg).

  DOI：

  10.1021/jm200866y
• 作为产物：
  描述：

  N,N-二甲基对甲苯磺酰胺 在 N-溴代丁二酰亚胺(NBS) 、 硫酸 作用下， 反应 3.0h， 以93%的产率得到N,N-二甲基-3-溴-4-甲基苯磺酰胺
  参考文献：
  名称：

  EP3967694

  摘要：

  公开号：

文献信息

• Arylaminoaryl-alkyl-substituted imidazolidine-2,4-diones, process for preparing them, medicaments comprising these compounds, and their use
  申请人：JAEHNE Gerhard

  公开号：US20090215728A1

  公开（公告）日：2009-08-27

  This invention relates to arylaminoaryl-alkyl-substituted imidazolidone-2,4-diones of formula (I) and also to their physiologically tolerated salts: Wherein R, R′, R1 to R10, A, D, E, G, L and p are as defined herein. The invention also relates to processes for preparing them, pharmaceutical compositions comprising them and their therapeutic use. The compounds are suitable, for example, as anti-obesity drugs and for treating cardiometabolic syndrome.

  这项发明涉及公式（I）中的芳基氨基芳基烷基取代的咪唑烷二酮及其生理耐受的盐： 其中R、R'、R1至R10、A、D、E、G、L和p如本文所定义。该发明还涉及制备它们的方法、包含它们的药物组合物以及它们的治疗用途。这些化合物适用于例如作为抗肥胖药物和治疗心脏代谢综合征。
• PHENOXY ACETIC ACID DERIVATIVES
  申请人：Crosignani Stefano

  公开号：US20110288066A1

  公开（公告）日：2011-11-24

  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.

  本发明提供了公式(I)的苯氧乙酸衍生物，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。
• Phenoxy acetic acid derivatives
  申请人：Merck Serono SA

  公开号：US08273769B2

  公开（公告）日：2012-09-25

  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.

  本发明提供了式（I）的苯氧乙酸衍生物，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。
• Haloallylamine indole and azaindole derivative inhibitors of lysyl oxidases and uses thereof
  申请人：PHARMAXIS LTD.

  公开号：US10717733B2

  公开（公告）日：2020-07-21

  The present invention relates to novel compounds which are capable of inhibiting certain amine oxidase enzymes. These compounds are useful for treatment of a variety of indications, e.g., fibrosis, cancer and/or angiogenesis in human subjects as well as in pets and livestock. In addition, the present invention relates to pharmaceutical compositions containing these compounds, as well as various uses thereof.

  本发明涉及能够抑制某些胺氧化酶的新型化合物。这些化合物可用于治疗各种适应症，如人类、宠物和家畜的纤维化、癌症和/或血管生成。此外，本发明还涉及含有这些化合物的药物组合物及其各种用途。
• [EN] 2, 4, 6-TRI-SUBSTITUTED PYRIMIDINE COMPOUND AS ATR KINASE INHIBITOR<br/>[FR] COMPOSÉ DE PYRIMIDINE TRI-SUBSTITUÉ EN POSITIONS 2, 4, 6 UTILISÉ COMME INHIBITEUR DE LA KINASE ATR<br/>[ZH] 作为ATR激酶抑制剂的2，4，6-三取代的嘧啶化合物
  申请人：BEIJING TIDE PHARMACEUTICAL CO LTD

  公开号：WO2020244613A1

  公开（公告）日：2020-12-10

  通式(A)化合物，它们可用于治疗ATR激酶介导的疾病，例如增生性疾病，例如癌症。还提供通式(A)化合物的药物组合物、其用于治疗ATR激酶介导的疾病的用途、及其制备。