N,N-二甲基4-溴-3-甲氧基苯甲酰胺 | 1065074-12-5

• 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4-溴-3-甲氧基苯甲酰胺
• 英文名称: 4-bromo-3-methoxy-N,N-dimethylbenzamide
• CAS: 1065074-12-5
• 化学式: C₁₀H₁₂BrNO₂
• 分子量: 258.115
• InChiKey: RIDSVLNSIKUVKR-UHFFFAOYSA-N

物化性质

• 沸点：
  368.8±32.0 °C(Predicted)
• 密度：
  1.395±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N,N-Dimethyl 4-bromo-3-methoxybenzamide
Synonyms: 4-Bromo-3-methoxy-N,N-dimethylbenzamide

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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 4-bromo-3-methoxybenzamide
CAS number: 1065074-12-5

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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: C10H12BrNO2
Molecular weight: 258.1

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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.

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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：

  N,N-二甲基4-溴-3-甲氧基苯甲酰胺 在 四(三苯基膦)钯 、 三溴化硼 、 sodium carbonate 、 potassium carbonate 作用下， 以 乙醇 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 2.0h， 生成 N,N-dimethyl-3-phenethoxy-4-(pyridin-4-yl)benzamide
  参考文献：
  名称：

  鉴定4-（4-硝基-2-苯乙氧基苯基）吡啶是发现人和大鼠11β-羟化酶抑制剂的有前途的新线索

  摘要：

  11日的抑制β羟化酶是用于治疗库欣综合征，特别是复发和亚临床病例有希望的策略。为在大鼠中获得概念验证，已努力确定抑制人和大鼠CYP11B1的新型先导化合物。对h CYP11B1，h CYP11B2和h CYP19（化合物IV）的强效混杂抑制剂的修饰表现出中度的r CYP11B1抑制作用，导致化合物8作为一种新的有前途的先导化合物。与起始点IV相比，对人和大鼠CYP11B1的抑制效力均获得了显着改善（IC 50值分别为2和163 nM）以及在h CYP19上的选择性（IC 50  = 1900 nM）。因此，就抑制人和大鼠CYP11B1而言，化合物8的效力比甲吡酮高约7倍和28倍，并且相对于h CYP11B2表现出相当的选择性（SF为3.5对4.9）。随着对该新的先导化合物8的进一步优化，预期将发现具有令人满意的概况的候选药物。

  DOI：

  10.1016/j.ejmech.2015.04.013
• 作为产物：
  描述：

  4-溴-3-羟基苯甲酸甲酯 在 水 、 potassium carbonate 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 21.0h， 生成 N,N-二甲基4-溴-3-甲氧基苯甲酰胺
  参考文献：
  名称：

  [EN] METHOD FOR PREPARING SUBSTITUTED TRIAZOLOPYRIDINES
  [FR] PROCÉDÉ DE PRÉPARATION DE TRIAZOLOPYRIDINES SUBSTITUÉES

  摘要：

  本发明涉及制备通式（I）所述和定义的取代三唑吡啶化合物的方法，以及用于制备所述化合物的中间体化合物。

  公开号：

  WO2014009219A1

文献信息

• TBK/IKK INHIBITOR COMPOUNDS AND USES THEREOF
  申请人：Merck Patent GmbH

  公开号：US20160376283A1

  公开（公告）日：2016-12-29

  The present invention relates to compounds of Formula I and pharmaceutically acceptable compositions thereof, useful as TBK/IKKε inhibitors.

  本发明涉及式I化合物及其药用可接受的组合物，用作TBK/IKKε抑制剂。
• METHOD FOR PREPARING SUBSTITUTED TRIAZOLOPYRIDINES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20150148542A1

  公开（公告）日：2015-05-28

  The present invention relates to methods of preparing substituted triazolopyridine compounds of general formula (I) as described and defined herein, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及根据本文所描述和定义的一般式（I）制备取代三唑吡啶化合物的方法，以及用于制备所述化合物的中间体化合物。
• [EN] SUBSTITUTED TRIAZOLOPYRIDINES AND THEIR USE AS TTK INHIBITORS<br/>[FR] TRIAZOLOPYRIDINES SUBSTITUÉES ET LEUR UTILISATION À TITRE D'INHIBITEURS DE TTK
  申请人：BAYER IP GMBH

  公开号：WO2013087579A1

  公开（公告）日：2013-06-20

  The present invention relates to substituted triazolopyndine compounds of general formula (I) : in which R1, R2, R3, R4, and R5 are as given in the description and in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds, to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及一般式（I）的取代三唑吡啶化合物，其中R1、R2、R3、R4和R5如描述和权利要求所示，以及制备该化合物的方法，包括含有该化合物的药物组合物和药物组合物，用于制造用于治疗或预防疾病的药物组合物的用途，以及用于制备该化合物的中间化合物。
• [EN] SUBSTITUTED TRIAZOLOPYRIDINES HAVING ACTIVITY AS MPS-1 INHIBITORS<br/>[FR] TRIAZOLOPYRIDINES SUBSTITUÉES AYANT UNE ACTIVITÉ D'INHIBITEUR MPS-1
  申请人：BAYER PHARMA AG

  公开号：WO2014195276A1

  公开（公告）日：2014-12-11

  The present invention relates to substituted triazolopyridine compounds of general formula (I), in which R1, R2, R3, R4, and R5 are as given in the description and in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds, to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及通式（I）的取代三唑吡啶化合物，其中R1、R2、R3、R4和R5如描述和权利要求中所述，以及制备所述化合物的方法，包括含有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或预防疾病的药物组合物的用途，以及在所述化合物的制备中有用的中间化合物。
• SUBSTITUTED TRIAZOLOPYRIDINES AND THEIR USE AS TTK INHIBITORS
  申请人：Bayer Intellectual Property GmbH

  公开号：US20150210683A1

  公开（公告）日：2015-07-30

  The present invention relates to substituted triazolopyridine compounds of general formula (I): in which R 1 , R 2 , R 3 , R 4 , and R 5 are as given in the description and in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds, to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, as well as to intermediate compounds useful in the preparation of said compounds.

  本发明涉及一般式（I）的取代三唑吡啶化合物，其中R1、R2、R3、R4和R5如说明书和权利要求书中所述，涉及制备该化合物的方法，涉及包含该化合物的制药组合物和组合物，涉及使用该化合物制造用于治疗或预防疾病的制药组合物，以及在制备该化合物中有用的中间化合物。