(3,5-二甲基-1-苯基-1H-吡唑-4-基)乙酸 | 32710-88-6

• 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: (3,5-二甲基-1-苯基-1H-吡唑-4-基)乙酸
• 中文别名: (3,5-二甲基-1-苯-1H-吡唑-4-基)乙酸
• 英文名称: 3,5-dimethyl-1-phenylpyrazol-4-ylacetic acid
• 英文别名: (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-acetic acid；(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)-essigsaeure；(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid；3,5-dimethyl-1-phenyl-pyrazol-4-acetic acid；2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid
• CAS: 32710-88-6
• 化学式: C₁₃H₁₄N₂O₂
• mdl: MFCD00475550
• 分子量: 230.266
• InChiKey: MPWLWTMWAUYATE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (3,5-Dimethyl-1-phenyl-1h-pyrazol-4-yl)acetic 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: (3,5-Dimethyl-1-phenyl-1h-pyrazol-4-yl)acetic acid
CAS number: 32710-88-6

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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.
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: C13H14N2O2
Molecular weight: 230.3

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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：

  (3,5-二甲基-1-苯基-1H-吡唑-4-基)乙酸 在 氯化亚砜 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 1.0h， 生成 N-Benzyl-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-acetamide
  参考文献：
  名称：

  Search for antialcoholic agents in the series of amides of substituted pyrazole-4-carboxylic and pyrazole-4-acetic acids

  摘要：

  DOI：

  10.1007/bf00766389
• 作为产物：
  描述：

  3,5-dimethyl-1-phenyl-4-(chloromethyl)-1H-pyrazole 在 水 、 potassium hydroxide 作用下， 以 二甲基亚砜 为溶剂， 反应 19.0h， 生成 (3,5-二甲基-1-苯基-1H-吡唑-4-基)乙酸
  参考文献：
  名称：

  Esterification of 3,5-Dimethyl-1-phenylpyrazol-4-ylacetic acid

  摘要：

  DOI：

  10.1134/s1070363212090320

文献信息

• A Fragment-Based Method to Discover Irreversible Covalent Inhibitors of Cysteine Proteases
  作者：Stefan G. Kathman、Ziyang Xu、Alexander V. Statsyuk

  DOI：10.1021/jm500345q

  日期：2014.6.12

  reported which irreversibly tethers drug-like fragments to catalytic cysteines. We attached an electrophile to 100 fragments without significant alterations in the reactivity of the electrophile. A mass spectrometry assay discovered three nonpeptidic inhibitors of the cysteine protease papain. The identified compounds display the characteristics of irreversible inhibitors. The irreversible tethering system

  报道了一种新的基于片段的药物发现方法，该方法不可逆地将类药物片段束缚在催化半胱氨酸上。我们将亲电试剂连接到 100 个片段上，而亲电试剂的反应性没有显着改变。质谱分析发现了半胱氨酸蛋白酶木瓜蛋白酶的三种非肽抑制剂。鉴定出的化合物显示出不可逆抑制剂的特征。不可逆的束缚系统也显示出特异性：三种鉴定出的木瓜蛋白酶抑制剂不与 UbcH7、USP08 或带有 GST 标签的人类鼻病毒 3C 蛋白酶共价反应。
• Pyrazol-4-acetic acid compounds
  申请人：Byk Gulden Lomberg Chemische Fabrik GmbH

  公开号：US04146721A1

  公开（公告）日：1979-03-27

  Pyrazol-4-acetic acid compounds, such as substituted pyrazol-4-acetic acid, its esters, amides, nitriles and their pharamaceutically acceptable salts and method for the preparation of these compounds are disclosed. The novel compounds are useful analgesics, anti-inflammatory, and antipyretics.

  Pyrazol-4-乙酸化合物，例如取代的pyrazol-4-乙酸，其酯，酰胺，腈及其药学上可接受的盐以及制备这些化合物的方法已被披露。这些新颖的化合物可用作镇痛剂，抗炎药和退烧药。
• Pyrazole Derivatives as P2X7 Modulators
  申请人：Beswick Paul John

  公开号：US20110046137A1

  公开（公告）日：2011-02-24

  The present invention relates to a compound of formula (I) or a pharmaceutically acceptable salt thereof: The pyrazole derivatives of formula (I) or salts thereof modulate P2X7 receptor function and are capable of antagonizing the effects of ATP at the P2X7 receptor (P2X7 receptor antagonists). The invention also relates to the use of such compounds or salts, or pharmaceutical compositions thereof, in the treatment or prevention of disorders/diseases mediated by the P2X7 receptor, for example pain, inflammation or a neurodegenerative disease.

  本发明涉及公式(I)的化合物或其药学上可接受的盐：公式(I)的吡唑衍生物或其盐调节P2X7受体功能，能够拮抗ATP在P2X7受体上的作用（P2X7受体拮抗剂）。本发明还涉及使用这些化合物或盐，或其制剂在治疗或预防由P2X7受体介导的疾病/紊乱，例如疼痛，炎症或神经退行性疾病。
• Identification of non-peptidic cysteine reactive fragments as inhibitors of cysteine protease rhodesain
  作者：Danielle McShan、Stefan Kathman、Brittiney Lowe、Ziyang Xu、Jennifer Zhan、Alexander Statsyuk、Ifedayo Victor Ogungbe

  DOI：10.1016/j.bmcl.2015.08.074

  日期：2015.10

  Rhodesain, the major cathepsin L-like cysteine protease in the protozoan Trypanosoma brucei rhodesiense, the causative agent of African sleeping sickness, is a well-validated drug target. In this work, we used a fragment-based approach to identify inhibitors of this cysteine protease, and identified inhibitors of T. brucei. To discover inhibitors active against rhodesain and T. brucei, we screened a library of covalent fragments against rhodesain and conducted preliminary SAR studies. We envision that in vitro enzymatic assays will further expand the use of the covalent tethering method, a simple fragment-based drug discovery technique to discover covalent drug leads. (C) 2015 Elsevier Ltd. All rights reserved.
• WO2008/138876
  申请人：——

  公开号：——

  公开（公告）日：——