N-异丁基-4-溴苯甲酰胺 | 161768-66-7

• 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-异丁基-4-溴苯甲酰胺
• 中文别名: 4-溴-N-异丁基苯甲酰胺
• 英文名称: 4-bromo-N-isobutylbenzamide
• 英文别名: 4-bromo-N-(2-methylpropyl)benzamide
• CAS: 161768-66-7
• 化学式: C₁₁H₁₄BrNO
• mdl: MFCD01212030
• 分子量: 256.142
• InChiKey: JAHXIBMUKXWKFH-UHFFFAOYSA-N

物化性质

• 沸点：
  357.3±25.0 °C(Predicted)
• 密度：
  1.307±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  29.1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2924299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: N-Isobutyl 4-bromobenzamide
Synonyms: 4-Bromo-N-isobutylbenzamide

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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-Isobutyl 4-bromobenzamide
CAS number: 161768-66-7

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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: C11H14BrNO
Molecular weight: 256.1

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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：

  二(1H-苯并三唑-1-基)亚砜 、 N-异丁基-4-溴苯甲酰胺 以 四氢呋喃 为溶剂， 生成 、
  参考文献：
  名称：

  Katritzky, Alan R.; Stevens, Christian V.; Zhang, Gui-Fen, Heterocycles, 1995, vol. 40, # 1, p. 231 - 240

  摘要：

  DOI：
• 作为产物：
  描述：

  4-溴苯甲酸 以 水 为溶剂， 反应 1.25h， 生成 N-异丁基-4-溴苯甲酰胺
  参考文献：
  名称：

  N，N'-二异丙基碳二亚胺对羧酸与胺和酚的酰胺化和酯化反应：在水中形成酰胺和酯键的新方法

  摘要：

  本研究报告了N，N'-二异丙基碳二亚胺（DIC）作为绿色溶剂在水中成功合成了两个重要而丰富的官能团“酯和酰胺”。可以使用具有高官能团耐受性的各种基材。在短的反应时间后以高收率获得产物。该方法为在水性介质中形成酯和酰胺键提供了有效，经济，简单且非常温和的方案。此外，这项工作不仅可能导致环境友好的系统，而且还将提供水中有机化学的新方面。

  DOI：

  10.1016/j.tet.2018.06.064

文献信息

• HEPATITIS C VIRUS INHIBITORS
  申请人：Qiu Yao-Ling

  公开号：US20110064697A1

  公开（公告）日：2011-03-17

  The present invention discloses compounds of Formula (I), or pharmaceutically acceptable salts, esters, or prodrugs thereof: which inhibit RNA-containing virus, particularly the hepatitis C virus (HCV). Consequently, the compounds of the present invention interfere with the life cycle of the hepatitis C virus and are also useful as antiviral agents. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from HCV infection. The invention also relates to methods of treating an HCV infection in a subject by administering a pharmaceutical composition comprising the compounds of the present invention. The present invention relates to novel antiviral compounds represented herein above, pharmaceutical compositions comprising such compounds, and methods for the treatment or prophylaxis of viral (particularly HCV) infection in a subject in need of such therapy with said compounds.

  本发明揭示了Formula (I)的化合物，或其药用盐、酯或前药：这些化合物抑制RNA含量病毒，特别是丙型肝炎病毒（HCV）。因此，本发明的化合物干扰丙型肝炎病毒的生命周期，并且也可用作抗病毒剂。本发明进一步涉及含有上述化合物的药物组合物，用于治疗患有HCV感染的受试者。该发明还涉及通过给予含有本发明化合物的药物组合物来治疗受试者的HCV感染的方法。本发明涉及上述新型抗病毒化合物，含有这些化合物的药物组合物，以及用这些化合物治疗或预防受试者（特别是HCV）感染的病毒的方法。
• In Situ Oxidation−Imine Formation−Reduction Routes from Alcohols to Amines
  作者：Leonie Blackburn、Richard J. K. Taylor

  DOI：10.1021/ol015819b

  日期：2001.5.1

  [GRAPHICS]Manganese dioxide is employed as an in situ oxidant for the one pot conversion of alcohols into imines, In combination with polymer-supported cyanoborohydride (PSCBH), a one-pot oxidation-imine formation-reduction sequence is reported, This procedure enables alcohols to be converted directly into both secondary and tertiary amines.
• US8703938B2
  申请人：——

  公开号：US8703938B2

  公开（公告）日：2014-04-22
• US8759332B2
  申请人：——

  公开号：US8759332B2

  公开（公告）日：2014-06-24
• Katritzky, Alan R.; Stevens, Christian V.; Zhang, Gui-Fen, Heterocycles, 1995, vol. 40, # 1, p. 231 - 240
  作者：Katritzky, Alan R.、Stevens, Christian V.、Zhang, Gui-Fen、Jiang, Jinlong、Kimpe, Norbert De

  DOI：——

  日期：——