3-(4-甲基苯基)-5-硝基苯甲酸 | 1000587-29-0

• 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: 3-(4-甲基苯基)-5-硝基苯甲酸
• 英文名称: 4'-methyl-5-nitro-[1,1'-biphenyl]-3-carboxylic acid
• 英文别名: 3-(4-methylphenyl)-5-nitrobenzoic acid
• CAS: 1000587-29-0
• 化学式: C₁₄H₁₁NO₄
• mdl: MFCD18318971
• 分子量: 257.246
• InChiKey: FXYMLBWUVKFDCI-UHFFFAOYSA-N

物化性质

• 沸点：
  459.5±45.0 °C(Predicted)
• 密度：
  1.316±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.071
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2916399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(4-Methylphenyl)-5-nitrobenzoic acid
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-(4-Methylphenyl)-5-nitrobenzoic acid
CAS number: 1000587-29-0

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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: C14H12NO4
Molecular weight: 258.2

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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.

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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-(4-甲基苯基)-5-硝基苯甲酸 在 三甲基氯硅烷 、 氯化亚砜 、 lithium hydroxide monohydrate 、 二碘甲烷 、 1,2-二溴乙烷 、 tin(ll) chloride 、 锌 、 亚硝酸异戊酯 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 28.33h， 生成 4'-methyl-5-thiazol-2-yl-biphenyl-3-carboxylic acid
  参考文献：
  名称：

  THIAZOLE AND OXAZOLE-SUBSTITUTED ARYLAMIDES AS P2X3 AND P2X2/3 ANTAGONISTS

  摘要：

  公式I的化合物：或其药学上可接受的盐，其中R1是公式A或公式B的基团，X、R2、R3、R4、R5、R6、Ra和Rb的定义如本文所述。还提供了使用这些化合物治疗由P2X3和/或P2X2/3受体拮抗剂介导的疾病的方法以及制备这些化合物的方法。

  公开号：

  US20120022067A1
• 作为产物：
  描述：

  间硝基苯甲酸 在 bis-triphenylphosphine-palladium(II) chloride 、 N-溴代丁二酰亚胺(NBS) 、 copper(l) iodide 、 氯化亚砜 、 硫酸 、 caesium carbonate 、 potassium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 、 甲苯 为溶剂， 反应 32.0h， 生成 3-(4-甲基苯基)-5-硝基苯甲酸
  参考文献：
  名称：

  氰基四唑的催化直接构建。

  摘要：

  氰基四唑是第一个报道的在一个五元环上带有四个氮原子的化合物。这种独特的分子支架在1885年被发现后就一直被人们忽略，这主要归因于缺乏可用的合成方法。确实，最流行的四唑方法（即腈与叠氮化物之间的环加成反应）不可避免地排除了引入有价值的氰基来修饰最终杂环核的可能性。在这里，我们通过容易获得的芳基重氮盐和重氮乙腈之间的简单，直接和实用的环加成转化，描述了与长时间追求的氰基-四唑完全不同的分离策略。

  DOI：

  10.1021/acs.orglett.0c03025

文献信息

• Pyrazole-substituted arylamides as P2X3 and P2X2/3 antagonists
  申请人：Chen Li

  公开号：US20090170873A1

  公开（公告）日：2009-07-02

  Compounds of the formula I: or a pharmaceutically acceptable salt thereof, wherein, R 1 is optionally substituted pyrazolyl, and R 2 , R 3 , R 4 , R 5 , R 6 , R 7 and R 8 are as defined herein. Also disclosed are methods of using the compounds for treating diseases associated with P2X 3 and/or a P2X 2/3 receptor antagonists and methods of making the compounds.

  公式I的化合物： 或其药用可接受的盐，其中，R1是可选择地取代的吡唑基，而R2、R3、R4、R5、R6、R7和R8如本文所定义。还公开了利用这些化合物治疗与P2X3和/或P2X2/3受体拮抗剂相关的疾病的方法以及制备这些化合物的方法。
• Imidazole-substituted arylamides as P2X3 and P2X2/3 antagonists
  申请人：Chen Li

  公开号：US20090163499A1

  公开（公告）日：2009-06-25

  Compounds of the formula I: wherein R 1 is optionally substituted imidazolyl, and R 2 , R 3 , R 4 , R 5 , R 6 , R 7 and R 8 are as defined herein. Also provided are methods of using the compounds for treating diseases mediated by a P2X 3 and/or a P2X 2/3 receptor antagonist and methods of making the subject compounds.

  化合物的公式为I：其中R1是可选择取代的咪唑基，R2、R3、R4、R5、R6、R7和R8如本文所定义。还提供了使用这些化合物治疗由P2X3和/或P2X2/3受体拮抗剂介导的疾病的方法以及制备这些化合物的方法。
• TETRAZOLE-SUBSTITUTED ARYLAMIDES AS P2X3 AND P2X2/3 ANTAGONISTS
  申请人：Dillon Michael Patrick

  公开号：US20150191487A1

  公开（公告）日：2015-07-09

  Compounds of the formula I: or a pharmaceutically acceptable salt thereof, wherein, R 1 is optionally substituted tetrazolyl, R 2 is optionally substituted phenyl, optionally substituted pyridinyl or optionally substituted thienyl, and R 3 , R 4 , R 5 and R 6 are as defined herein. Also provided are methods of using the compounds for treating diseases associated with the P2X 3 and/or a P2X 2/3 receptor antagonist and methods of making the compounds.

  化合物的化学式I：或其药用可接受的盐，其中，R1是可选的取代的四氮唑基，R2是可选的取代的苯基，可选的取代的吡啶基或可选的取代的噻吩基，而R3、R4、R5和R6如本文所定义。还提供了使用这些化合物治疗与P2X3和/或P2X2/3受体拮抗剂相关的疾病的方法，以及制备这些化合物的方法。
• Tetrazole-substituted arylamides as P2X3 and P2X2/3 antagonists
  申请人：Dillon Patrick Michael

  公开号：US20080004442A1

  公开（公告）日：2008-01-03

  Compounds of the formula I: or a pharmaceutically acceptable salt thereof, wherein, R 1 is optionally substituted tetrazolyl, R 2 is optionally substituted phenyl, optionally substituted pyridinyl or optionally substituted thienyl, and R 3 , R 4 , R 5 and R 6 are as defined herein. Also provided are methods of using the compounds for treating diseases associated with the P2X 3 and/or a P2X 2/3 receptor antagonist and methods of making the compounds.

  公式I的化合物：或其药用盐，其中，R1是可选取代的四唑基，R2是可选取代的苯基，可选取代的吡啶基或可选取代的噻吩基，而R3、R4、R5和R6如本文所定义。还提供了使用这些化合物治疗与P2X3和/或P2X2/3受体拮抗剂相关的疾病的方法，以及制备这些化合物的方法。
• THIADIAZOLE-SUBSTITUTED ARYLAMIDES AS P2X3 AND P2X2/3 ANTAGONISTS
  申请人：Chen Li

  公开号：US20100152203A1

  公开（公告）日：2010-06-17

  Compounds of the formula I: or a pharmaceutically acceptable salt thereof, wherein, R 1 is optionally substituted thiadiazolyl, and R 2 , R 3 , R 4 , R 5 , R 6 , R 7 and R 8 are as defined herein. Also disclosed are methods of using the compounds for treating diseases associated with P2X 3 and/or a P2X 2/3 receptor antagonists and methods of making the compounds.

  式I的化合物：或其药用可接受的盐，其中，R1是可选择地取代的噻二唑基，R2、R3、R4、R5、R6、R7和R8如本文所定义。还揭示了使用这些化合物治疗与P2X3和/或P2X2/3受体拮抗剂相关的疾病的方法以及制备这些化合物的方法。