4-（1H-吡唑-4-基）苯甲酸 | 1017794-47-6

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-（1H-吡唑-4-基）苯甲酸
• 中文别名: 4-(1H-吡唑-4-基)苯甲酸
• 英文名称: 4-(1H-pyrazol-4-yl)benzoic acid
• CAS: 1017794-47-6
• 化学式: C₁₀H₈N₂O₂
• 分子量: 188.186
• InChiKey: ZGICHEMKLPXWPZ-UHFFFAOYSA-N

物化性质

• 沸点：
  471.5±38.0 °C(Predicted)
• 密度：
  1.355±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 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：
  66
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(1H-Pyrazol-4-yl)benzoic 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: 4-(1H-Pyrazol-4-yl)benzoic acid
CAS number: 1017794-47-6

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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, refrigerated.
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：

  2-甲基-(9ci)-1H-苯并咪唑-1-乙胺 、 4-（1H-吡唑-4-基）苯甲酸 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  外周受限、高效、选择性、水溶性 EP2 拮抗剂，具有抗炎特性

  摘要：

  前列腺素 E 2受体 EP2 在生理学和各种病理状况中发挥重要作用。研究表明，EP2 在慢性外周和中枢神经系统疾病和癌症模型中具有促炎作用。因此，用小分子靶向 EP2 受体可能是治疗炎症性疾病和癌症的一种治疗策略。我们最近报道了一类新型的 EP2 受体竞争性拮抗剂。然而，较早的先导物对 DP1 前列腺素受体的选择性低，血浆半衰期中等，水溶性低，这使得它们不适合在疾病动物模型中进行测试。我们现在报告了一种新型化合物 TG8-69，它具有合适的类药物特性。我们提供合成、先导优化研究、药理表征、

  DOI：

  10.1021/acs.molpharmaceut.8b00764
• 作为产物：
  描述：

  methyl 4-(1H-pyrazol-4-yl)benzoate 在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 18.0h， 以353 mg的产率得到4-（1H-吡唑-4-基）苯甲酸
  参考文献：
  名称：

  高效，无色谱的方法，可合成大小，形状和空间体积可控制的低聚（-1 H-吡唑-4-基）-芳烃

  摘要：

  一种从1 -trityl -1 H -pyrazol-4-ylboronate频哪醇酯合成具有可控制的大小，形状和空间体积的低聚（-1 H -pyrazol-4-yl）-芳烃的新方法。这种简单有效的方法可以以使吡唑NH完好无损地进一步修饰或配位到金属离子的方式应用于各种溴化芳族前体。这将能够合成新颖的生物活性分子和分子材料前体，而无需任何标准纯化和磨碎纯化技术即可实现。

  DOI：

  10.1016/j.tetlet.2016.01.043

文献信息

• PYRROLO AND PYRAZOLOPYRIMIDINES AS UBIQUITIN-SPECIFIC PROTEASE 7 INHIBITORS
  申请人：Forma Therapeutics, Inc.

  公开号：US20160185785A1

  公开（公告）日：2016-06-30

  The invention relates to inhibitors of USP7 inhibitors useful in the treatment of cancers, neurodegenerative diseases, immunological disorders, inflammatory disorders, cardiovascular diseases, ischemic diseases, viral infections and diseases, and bacterial infections and diseases, having the Formula: where m, n, X 1 , X 2 , R 1 -R 5 , R 5′ and R 6 are described herein.

  这项发明涉及USP7抑制剂，用于治疗癌症、神经退行性疾病、免疫紊乱、炎症性疾病、心血管疾病、缺血性疾病、病毒感染和疾病、细菌感染和疾病，具有以下结构式： 其中m、n、X1、X2、R1-R5、R5'和R6如本文所述。
• 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。
• [EN] SPIROCYCLOHEPTANES AS INHIBITORS OF ROCK<br/>[FR] SPIROCYCLOHEPTANES UTILISÉS EN TANT QU'INHIBITEURS DE ROCK
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016010950A1

  公开（公告）日：2016-01-21

  The present invention provides compounds of Formula (I): or stereoisomers, tautomers, or pharmaceutically-acceptable salts thereof, wherein all the variables are as defined herein. These compounds are selective ROCK inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating cardiovascular, smooth muscle, oncologic, neuropathologic, autoimmune, fibrotic, and/or inflammatory disorders using the same.

  本发明提供了式(I)的化合物：或立体异构体、互变异构体或药用可接受的盐，其中所有变量均如本文所述定义。这些化合物是选择性的ROCK抑制剂。本发明还涉及包含这些化合物的药物组合物，以及使用同一化合物治疗心血管、平滑肌、肿瘤学、神经病理学、自身免疫、纤维化和/或炎症性疾病的方法。
• [EN] INHIBITORS OF ENL/AF9 YEATS<br/>[FR] INHIBITEURS DE YEATS ENL/AF9
  申请人：KHAN TANWEER A

  公开号：WO2021127166A1

  公开（公告）日：2021-06-24

  Methods and compositions for treating leukemia are disclosed. Acylated 6-aminoindoles, acylated 6-aminopyrrolopyridines and acylated 3-aminopyrrolo[3,2-c]pyridazines of the following formula inhibit ENL/AF9 YEATS and are therefore useful for treating leukemia.

  揭示了用于治疗白血病的方法和组合物。以下式的酰化6-氨基吲哚，酰化6-氨基吡咯吡啶和酰化3-氨基吡咯并[3,2-c]吡啉酮抑制ENL/AF9 YEATS，因此对治疗白血病有用。
• Highly Hydrophobic Isoreticular Porous Metal-Organic Frameworks for the Capture of Harmful Volatile Organic Compounds
  作者：Natalia M. Padial、Elsa Quartapelle Procopio、Carmen Montoro、Elena López、J. Enrique Oltra、Valentina Colombo、Angelo Maspero、Norberto Masciocchi、Simona Galli、Irena Senkovska、Stefan Kaskel、Elisa Barea、Jorge A. R. Navarro

  DOI：10.1002/anie.201303484

  日期：2013.8.5

  Tunable hydrophobicity: Efficient air filters for the protection against chemical warfare agents might be achieved by surface functionalization of the pores in robust metal–organic frameworks (MOFs) with fluoroalkyl residues and the precise control of their pore size (see picture). These MOFs capture harmful volatile organic compounds even under extremely moist conditions (80 % relative humidity).

  可调节的疏水性：可以通过在坚固的金属有机骨架（MOF）中用氟烷基残基对孔进行表面功能化并精确控制其孔径来实现防化学战剂的有效空气过滤器（见图）。即使在极端潮湿的条件下（相对湿度为80％），这些MOF也会捕获有害的挥发性有机化合物。