(3,5-二甲基-1H-吡唑-4-基)乙酸甲酯 | 56699-23-1

• 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-1H-吡唑-4-基)乙酸甲酯
• 英文名称: (3,5-dimethyl-1H-pyrazol-4-yl)acetic acid methyl ester
• 英文别名: 3,5-Dimethyl-4-methoxycarbonylmethyl-pyrazol；methyl (3,5-dimethyl-1H-pyrazol-4-yl)acetate；methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
• CAS: 56699-23-1
• 化学式: C₈H₁₂N₂O₂
• mdl: MFCD07685912
• 分子量: 168.195
• InChiKey: WHKGHOQWAPGILZ-UHFFFAOYSA-N

物化性质

• 沸点：
  306.9±37.0 °C(Predicted)
• 密度：
  1.149±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  55
• 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: Methyl (3,5-dimethyl-1h-pyrazol-4-yl)acetate
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: Methyl (3,5-dimethyl-1h-pyrazol-4-yl)acetate
CAS number: 56699-23-1

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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: C8H12N2O2
Molecular weight: 168.2

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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：

  (3,5-二甲基-1H-吡唑-4-基)乙酸甲酯 在 palladium 10% on activated carbon 、 氢气 、 potassium carbonate 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 1.0h， 生成 [1-(4-aminobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid methyl ester
  参考文献：
  名称：

  Pyrazole Compounds as CRTH2 Antagonists

  摘要：

  化学式（Ia）或（Ib）的吡唑化合物及其药用盐，其中Ra、Rb、Rc、Rd、Y1、Y2、Y3、Y4、Y5、Z、R1、R2、n和R3具有规范和索赔中指示的含义之一，用作药物，含有该化合物的药物配方，以及含有该化合物与一个或多个活性物质结合的药物配方。

  公开号：

  US20130023576A1
• 作为产物：
  描述：

  乙酰丙酮 在 sodium hydride 、 一水合肼 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 10.0h， 生成 (3,5-二甲基-1H-吡唑-4-基)乙酸甲酯
  参考文献：
  名称：

  基于内生真菌胶孢炭疽菌天然吡唑的新型介离子化合物的设计、合成、抗菌活性及机制

  摘要：

  米黄单胞菌pv. oryzicola ( Xoo ) 是一种引起水稻细菌性叶枯病的细菌。该病危害极大，当前防控措施面临挑战。本研究探讨了由铁皮石斛发酵而成的内生真菌NS7对Xoo的防治活性的有效性。以天然化合物D为基础，设计合成了28种新型介离子化合物。这些化合物在体外表现出中等至优异的抗Xoo活性。值得注意的是，化合物24表现出显着的抗-Xoo体外活性，EC 50值为40.3 mg/L，优于阳性对照噻二唑铜(TC)(71.2 mg/L)和先导化合物D (108.1 mg/L)。Xoo体内盆栽实验表明，化合物24的保护活性和治疗活性分别为39.4%和30.4%，优于TC（分别为35.7%和28.8%）。此外，初步的机制研究表明，化合物24可以增强防御酶的活性，从而提高抗Xoo的能力。同时，化合物24还可以调节光合生物的固碳作用，这可能与水稻增强免疫功能有关。这项研究为发现基于天然产物的抗菌剂提供了新策略。

  DOI：

  10.1021/acs.jafc.3c02908
• 作为试剂：
  描述：

  [3,5-dimethyl-1-(4-nitro-benzyl)-1H-pyrazol-4-yl]-acetic acid methyl ester 、 1,1-dimethylethyl (3,5-diethyl-1H-pyrazol-4-yl)acetate 在 (3,5-二甲基-1H-吡唑-4-基)乙酸甲酯 作用下， 生成 [3,5-diethyl-1-(4-nitro-benzyl)-1H-pyrazol-4-yl]-acetic acid tert-butyl ester
  参考文献：
  名称：

  Pyrazole compounds as CRTH2 antagonists

  摘要：

  本发明涉及式（I）的吡唑化合物及其药学上可接受的盐，具有CRTH2活性，其中W、L1、L2、X、L3、Y、R1和R2如规范和要求所定义，以及它们作为药物的用途和含有该化合物或含有该化合物与一种或多种活性物质的组合物的制药配方。

  公开号：

  US08791272B2

文献信息

• [EN] PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS<br/>[FR] COMPOSÉS PYRAZOLE COMME ANTAGONISTES DU CRTH2
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2011092140A1

  公开（公告）日：2011-08-04

  The present invention relates to pyrazole compounds of formula (I) and pharmaceutically acceptable salts thereof having CRTH2-activity, wherein W, L1, L2, X, L3, Y, R1 and R2 are as defined in the specification and claims, to their use as medicaments and to pharmaceutical formulations, containing said compounds or containing a combination of said compounds with one or more active substances.

  本发明涉及具有CRTH2活性的式（I）的吡唑化合物及其药学上可接受的盐，其中W、L1、L2、X、L3、Y、R1和R2如规范和索赔中定义，其用作药物和含有该化合物或与一个或多个活性物质的组合物的药物配方。
• PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS
  申请人：OOST Thorsten

  公开号：US20120028938A1

  公开（公告）日：2012-02-02

  The present invention relates to pyrazole compounds of formula (I) and pharmaceutically acceptable salts thereof having CRTH2-activity, wherein W, L 1 , L 2 , X, L 3 , Y, R 1 and R 2 are as defined in the specification and claims, to their use as medicaments and to pharmaceutical formulations, containing said compounds or containing a combination of said compounds with one or more active substances.

  本发明涉及具有CRTH2活性的式(I)的吡唑化合物及其药学上可接受的盐，其中W、L1、L2、X、L3、Y、R1和R2如规范和索赔中所定义，以及它们作为药物的用途和包含该化合物或包含该化合物与一种或多种活性物质的组合物的制药配方。
• [EN] PYRAZOLE COMPOUNDS AS CRTH2 ANTAGONISTS<br/>[FR] COMPOSÉS DE PYRAZOLE EN TANT QU'ANTAGONISTES DE CRTH2
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012101043A1

  公开（公告）日：2012-08-02

  The present invention relates to pyrazole compounds of formula (1a) or (1b) and pharmaceutically acceptable salts thereof, wherein Ra, Rb, Rc, Rd, Y1, y2, y3, y4, y5, Z, R1, R2, n and R3 have one of the meanings as indicated in the specification and claims, to their use as medicaments, to pharmaceutical formulation containing said compounds and to pharmaceutical formulations said compounds in combination with one or more active substances. The compounds have CRTH2 antagonistic activity.

  本发明涉及化学式（1a）或（1b）的吡唑化合物及其药学上可接受的盐，其中Ra、Rb、Rc、Rd、Y1、y2、y3、y4、y5、Z、R1、R2、n和R3具有规范和声明中指示的含义之一，以及它们作为药物的用途，含有所述化合物的药物配方，以及含有所述化合物与一个或多个活性物质组合的药物配方。这些化合物具有CRTH2拮抗活性。
• US8759386B2
  申请人：——

  公开号：US8759386B2

  公开（公告）日：2014-06-24
• US8791272B2
  申请人：——

  公开号：US8791272B2

  公开（公告）日：2014-07-29