1-苯基-1H-咪唑-4-甲酸 | 18075-64-4

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1-苯基-1H-咪唑-4-甲酸
• 中文别名: 1-苯基-1H-咪唑-4-羧酸
• 英文名称: 1-phenyl-1H-imidazole-4-carboxylic acid
• 英文别名: 1-phenylimidazole-4-carboxylic acid
• CAS: 18075-64-4
• 化学式: C₁₀H₈N₂O₂
• 分子量: 188.186
• InChiKey: DBYLAWFMMVZTRR-UHFFFAOYSA-N

物化性质

• 沸点：
  424.5±18.0 °C(Predicted)
• 密度：
  1.28±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933290090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Phenyl-1H-imidazole-4-carboxylic 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: 1-Phenyl-1H-imidazole-4-carboxylic acid
CAS number: 18075-64-4

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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: C10H8N2O2
Molecular weight: 188.2

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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：

  1-苯基-1H-咪唑-4-甲酸 在 4-二甲氨基吡啶 、 三氟甲烷磺酸三氟甲酯 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以51%的产率得到1-phenyl-1H-imidazole-4-carbonyl fluoride
  参考文献：
  名称：

  由羧酸和CF3SO2OCF3的叔胺引发的酰基氟合成。

  摘要：

  已经开发了在室温下在合适的碱存在下用CF 3 SO 2 OCF 3将芳族和脂族羧酸脱氧氟化的简便方法。该反应可直接获得各种酰基氟，并证明CF 3 SO 2 OCF 3是一种有效的羧酸脱氧氟化剂。该方法的特点是简单，快速，高效，易于处理，对官能团的耐受性强，底物范围广，产品收率高，许多胺引发剂的相容性，使用环境友好的试剂以及轻松去除副产物。该反应代表了三氟甲基三氟甲磺酸盐首次用作氟化试剂。

  DOI：

  10.1002/chem.202003756
• 作为产物：
  描述：

  1-异苯甲腈 在 copper(I) oxide 、 1,10-菲罗啉 、 水 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 6.0h， 生成 1-苯基-1H-咪唑-4-甲酸
  参考文献：
  名称：

  含三氮唑酮和咪唑的4-苯氧基取代喹啉类化 合物及其应用

  摘要：

  本发明涉及通式Ⅰ所示的含三氮唑酮和咪唑的喹啉类衍生物及其药学上可接受的盐、水合物、溶剂化物或前药，其中取代基Ar、R1、R2、L、n具有在说明书中给出的含义。本发明还涉及通式Ⅰ的化合物具有强的抑制c‑Met激酶的作用，并且还涉及该类化合物及其药学上可接受的盐、水合物、溶剂化物或前药在制备治疗和/或预防由于c‑Met激酶异常高表达所引起疾病的药物中的用途，特别是在制备治疗和/或预防癌症的药物中的用途。

  公开号：

  CN107474039B

文献信息

• NOVEL PIPERAZINE DERIVATIVES AS INHIBITORS OF STEAROYL-CoA DESATURASE
  申请人：Bischoff Alexander

  公开号：US20100160323A1

  公开（公告）日：2010-06-24

  The present invention relates to piperazine derivatives that act as inhibitors of stearoyl-CoA desaturase. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and to methods of treatment using the compounds.

  本发明涉及作为硬脂酰辅酶A去饱和酶抑制剂的哌嗪衍生物。该发明还涉及制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• [EN] Novel Compounds<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：MISSION THERAPEUTICS LTD

  公开号：WO2017103614A1

  公开（公告）日：2017-06-22

  The present invention relates to novel compounds and methods for the manufacture of inhibitors of deubiquitylating enzymes (DUBs). In particular, the invention relates to the inhibition of ubiquitin C- terminal hydrolase 30 or Ubiquitin Specific Peptidase 30 (USP30). The invention further relates to the use of DUB inhibitors in the treatment of conditions involving mitochondrial dysfunction and cancer. Compounds of the invention include compounds having the formula (I): (I) or a pharmaceutically acceptable salt thereof, wherein R1a, R1b, R1c, R1d, R1e, R1f, R1g, R2, X, L and A are as defined herein.

  本发明涉及新型化合物和制备去泛素酶（DUBs）抑制剂的方法。具体而言，本发明涉及抑制泛素C-末端水解酶30或泛素特异性肽酶30（USP30）。本发明进一步涉及在治疗涉及线粒体功能障碍和癌症的疾病中使用DUB抑制剂。本发明的化合物包括具有以下式（I）的化合物：（I）或其药用可接受盐，其中R1a、R1b、R1c、R1d、R1e、R1f、R1g、R2、X、L和A如本文所定义。
• SUBSTITUTED SULFONYL AMIDES FOR CONTROLLING ANIMAL PESTS
  申请人：Bayer Aktiengesellschaft

  公开号：US20190269134A1

  公开（公告）日：2019-09-05

  The present invention relates to the use of a compound of the general formula (I) in which M and D have the meanings given in the description for controlling animal pests, in particular nematodes.

  本发明涉及使用一种具有一般式(I)的化合物，其中M和D具有描述中给出的含义，用于控制动物害虫，特别是线虫。
• Monoacylglycerol Lipase Modulators
  申请人：Janssen Pharmaceutica NV

  公开号：US20200102303A1

  公开（公告）日：2020-04-02

  Fused compounds of Formula (I) and Formula (II), pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with MGL modulation, such as those associated with pain, psychiatric disorders, neurological disorders (including, but not limited to major depressive disorder, treatment resistant depression, anxious depression, bipolar disorder), cancers and eye conditions. Wherein R 1 , R 2 , R 2a , R 3 , R 3a , R 4 , and R 4a are defined herein.

  化合物的结构式（I）和结构式（II），含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、紊乱和病况的方法，例如与疼痛、精神障碍、神经障碍（包括但不限于重性抑郁障碍、治疗抵抗性抑郁症、焦虑性抑郁症、躁郁症）、癌症和眼部疾病相关的方法。 其中R1、R2、R2a、R3、R3a、R4和R4a在此处定义。
• METHODS FOR THE TREATMENT OF NEUROLOGICAL DISORDERS
  申请人：Yumanity Therapeutics

  公开号：US20180193325A1

  公开（公告）日：2018-07-12

  The present disclosure provides compounds and methods useful in the treatment of neurological disorders. The compounds of the invention, alone or in combination with other pharmaceutically active agents, can be used for treating or preventing neurological disorders.

  本公开提供了在治疗神经系统疾病方面有用的化合物和方法。本发明的化合物可以单独或与其他药用活性剂结合使用，用于治疗或预防神经系统疾病。