2-(4-溴苯基)-N-甲基乙酰胺 | 7713-76-0

• 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: 2-(4-溴苯基)-N-甲基乙酰胺
• 英文名称: 2-(4-bromophenyl)-N-methylethanamide
• 英文别名: 4-Brom-phenylessigsaeure-；N-methyl-4-bromophenylacetamide；2-(4-bromophenyl)-N-methylacetamide；4-bromophenyl acetic acid methylamide
• CAS: 7713-76-0
• 化学式: C₉H₁₀BrNO
• mdl: MFCD02577126
• 分子量: 228.088
• InChiKey: JCDMVJNUNZEZNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(4-Bromophenyl)-N-methylacetamide
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: 2-(4-Bromophenyl)-N-methylacetamide
CAS number: 7713-76-0

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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: C9H10BrNO
Molecular weight: 228.1

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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：

  2-(4-溴苯基)-N-甲基乙酰胺 在 硼烷四氢呋喃络合物 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 20.0h， 生成 3-(benzoyloxy)-1-(4-bromophenethyl)-1-methylurea
  参考文献：
  名称：

  铁催化的N-苯甲酰氧基脲分子内CH-酰胺化反应

  摘要：

  描述了N-苯甲酰氧基脲的氧化还原中性铁催化的分子内CH酰胺化。该方法采用的是由Fe（OTf）2和联吡啶作为催化剂而原位生成的简单铁络合物，而作为氮烯前体的N-苯甲酰氧基脲则不使用外源氧化剂。通过脂族C（sp 3）-H酰胺化以优异的产率合成了一系列环状脲。另外，该催化体系也适合芳基C（sp 2）-H亚硝基插入，以中等产率提供苯并咪唑酮。

  DOI：

  10.1002/cjoc.202100005
• 作为产物：
  描述：

  <4-Brom-phenyl>-malonsaeure-N-methylamid 生成 2-(4-溴苯基)-N-甲基乙酰胺
  参考文献：
  名称：

  2-Methylisoxazolin-5-ones—II

  摘要：

  DOI：

  10.1016/s0040-4020(01)82277-8

文献信息

• Aryl- and heteroaryl-substituted tetrahydroisoquinolines and use thereof to block reuptake of norepinephrine, dopamine, and serotonin
  申请人：Molino F. Bruce

  公开号：US20060052378A1

  公开（公告）日：2006-03-09

  The compounds of the present invention are represented by the chemical structure found in Formula (I): wherein: the carbon atom designated * is in the R or S configuration; and X is a fused bicyclic carbocycle or heterocycle selected from the group consisting of benzofuranyl, benzo[b]thiophenyl, benzoisothiazolyl, benzoisoxazolyl, indazolyl, indolyl, isoindolyl, indolizinyl, benzoimidazolyl, benzooxazolyl, benzothiazolyl, benzotriazolyl, imidazo[1,2-a]pyridinyl, pyrazolo[1,5-a]pyridinyl, [1,2,4]triazolo[4,3-a]pyridinyl, thieno[2,3-b]pyridinyl, thieno[3,2-b]pyridinyl, 1H-pyrrolo[2,3-b]pyridinyl, indenyl, indanyl, dihydrobenzocycloheptenyl, tetrahydrobenzocycloheptenyl, dihydrobenzothiophenyl, dihydrobenzofuranyl, indolinyl, naphthyl, tetrahydronaphthyl, quinolinyl, isoquinolinyl, 4H-quinolizinyl, 9aH-quinolizinyl, quinazolinyl, cinnolinyl, phthalazinyl, quinoxalinyl, benzo[1,2,3]triazinyl, benzo[1,2,4]triazinyl, 2H-chromenyl, 4H-chromenyl, and a fused bicyclic carbocycle or fused bicyclic heterocycle optionally substituted with substituents (1 to 4 in number) as defined in R 14 ; with R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , and R 14 defined herein.

  本发明的化合物由以下式中的化学结构表示（I）： 其中： 指定为*的碳原子处于R或S构型；X是从苯并呋喃基、苯并噻吩基、苯并异噻唑基、苯并异噁唑基、吲哚基、吲哚基、异吲哚基、吲哚啉基、苯并咪唑基、苯并噁唑基、苯并噻唑基、苯并三唑基、咪唑并[1,2-a]吡啶基、吡唑并[1,5-a]吡啶基、[1,2,4]三唑并[4,3-a]吡啶基、噻吩并[2,3-b]吡啶基、噻吩并[3,2-b]吡啶基、1H-吡咯并[2,3-b]吡啶基、茚基、茚基、二氢苯并环庚烯基、四氢苯并环庚烯基、二氢苯并噻吩基、二氢苯并呋喃基、吲啉基、萘基、四氢萘基、喹啉基、异喹啉基、4H-喹啉基、9aH-喹啉基、喹唑啉基、喜啉基、邻苯二嗪基、喹啉基、苯并[1,2,3]三嗪基、苯并[1,2,4]三嗪基、2H-香豆素基、4H-香豆素基或者是一个可选地用取代基（1至4个）取代的螺联苯环或螺联杂环的螺联双环碳环或螺联双环杂环； 其中R1、R2、R3、R4、R5、R6、R7、R8和R14在此处定义。
• 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。
• [EN] BENZAZEPINE DERIVATIVES FOR THE TREATMENT OF NEUROLOGICAL AND PSYCHIATRIC DISORDERS<br/>[FR] DERIVES DE BENZAZEPINE UTILISES DANS LE TRAITEMENT DES TROUBLES NEUROLOGIQUES ET PSYCHIATRIQUES
  申请人：GLAXO GROUP LTD

  公开号：WO2005087746A1

  公开（公告）日：2005-09-22

  The present invention relates to novel benzazepine derivatives of formula (I); wherein: R1 represents -C3-7 cycloalkyl optionally substituted by C1-3 alkyl; R2 represents -aryl, -heterocyclyl, heteroaryl, -aryl-X-C3-8 cycloalkyl, -aryl-X-aryl, -aryl-X-heteroaryl, -aryl-X-heterocyclyl, -heteroaryl-X-C3-8 cycloalkyl, -heteroaryl-X-aryl, -heteroaryl-X-heteroaryl, -heteroaryl-X-heterocyclyl, -heterocyclyl-X-C3-8 cycloalkyl, -heterocyclyl-X-aryl, -heterocyclyl-X-heteroaryl or -heterocyclyl-X-heterocyclyl; X represents a bond , O, CO, -CH2O-, -COCH2-, -COCH2O-, -CONR2b-, -COCH2 NR2bCO-, -CSNH-, SO2, -SO2C1-3 alkyl-, -SO2C2-3 alkenyl-, -COC2-3 alkenyl-, -CO-C(R2a)(R2b)- or -CO- C(R2a)(R2b)CH2-; having pharmacological activity, processes for their preparation, to compositions containing them and to their use in the treatment of neurological and psychiatric disorders.

  本发明涉及式(I)的新型苯并哌啶衍生物；其中：R1代表-C3-7环烷基，可选择地被C1-3烷基取代；R2代表-芳基，-杂环烷基，杂芳基，-芳基-X-C3-8环烷基，-芳基-X-芳基，-芳基-X-杂芳基，-芳基-X-杂环烷基，-杂芳基-X-C3-8环烷基，-杂芳基-X-芳基，-杂芳基-X-杂芳基，-杂芳基-X-杂环烷基，-杂环烷基-X-C3-8环烷基，-杂环烷基-X-芳基，-杂环烷基-X-杂芳基或-杂环烷基-X-杂环烷基；X代表键，O，CO，-CH2O-，-CO -，-CO -，-CONR2b-，-CO NR2bCO-，-CSNH-，SO2，-SO2C1-3烷基-，-SO2C2-3烯基-，-COC2-3烯基-，-CO-C(R2a)(R2b)-或-CO- C(R2a)(R2b)CH2-；具有药理活性，其制备方法，含有它们的组合物以及在治疗神经和精神障碍中的应用。
• A Series of Analogues to the AT₂ R Prototype Antagonist C38 Allow Fine Tuning of the Previously Reported Antagonist Binding Mode
  作者：Rebecka Isaksson、Jens Lindman、Johan Wannberg、Jessica Sallander、Maria Backlund、Dhaniel Baraldi、Robert Widdop、Mathias Hallberg、Johan Åqvist、Hugo Gutierrez de Teran、Johan Gising、Mats Larhed

  DOI：10.1002/open.201800282

  日期：2019.1

  in the first series was equipotent to C38 and showed similar kinetic solubility, and stability in both human and mouse liver microsomes. The second series was comprised of new bicyclic derivatives, amongst which one ligand exhibited a five‐fold improved affinity to AT2R as compared to C38. The majority of the compounds in the second series, including the most potent ligand, were inferior to C38 with

  我们在这里报告我们对配体与有前途的药物靶标血管紧张素 II 2 型受体 (AT 2 R) 结合的持续研究。合成并研究了两个系列的化合物。第一个系列探讨了在已知选择性非肽 AT 2 R 拮抗剂C38的苯环上添加小取代基的影响，从而产生小但显着的 AT 2 R 亲和力变化。第一个系列中的一种化合物与C38等效，并且在人和小鼠肝微粒体中表现出相似的动力学溶解度和稳定性。第二个系列由新的双环衍生物组成，其中一种配体对 AT 2 R 的亲和力比C38提高了五倍。第二系列中的大多数化合物，包括最有效的配体，在人和小鼠微粒体中的稳定性都低于C38 。与我们之前报道的发现相反，具有较短氨基甲酸酯烷基链的配体仅表现出微粒体中稳定性的轻微改善。基于本文提供的数据，提出了配体类似物与原型AT 2 R拮抗剂C38的结合模式的更充分、暂定的模型，如通过分子动力学模拟重新定义的对接推导出来的。
• One-pot sequential 1,2-addition, Pd-catalysed cross-coupling of organolithium reagents with Weinreb amides
  作者：M. Giannerini、C. Vila、V. Hornillos、B. L. Feringa

  DOI：10.1039/c5cc08507a

  日期：——

  An efficient sequential 1,2-addition/cross-coupling of Weinreb amides with two organolithium reagents is reported. This synthetic approach allows access to a wide variety of functionalized ketones in a modular way and in excellent yields.

  报道了一种高效的顺序1,2-加成/交叉偶联的方法，使用两种有机锂试剂与Weinreb酰胺反应。这种合成方法以模块化方式并且收率优异地制备了多种官能化酮。