3-碘吡唑-4-甲酸乙酯 | 827316-43-8

• 物质功能分类: 医药中间体 - 原料药中间体
• 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-碘吡唑-4-甲酸乙酯
• 中文别名: 3-碘吡唑-4-羧酸乙酯；3-碘-1H-吡唑-4-羧酸乙酯
• 英文名称: ethyl 3-iodo-1H-pyrazole-4-carboxylate
• 英文别名: 3-iodo-1H-pyrazole-4-carboxylic acid ethyl ester；ethyl 5-iodo-1H-pyrazole-4-carboxylate
• CAS: 827316-43-8
• 化学式: C₆H₇IN₂O₂
• 分子量: 266.038
• InChiKey: GCZGLIKEVZAURZ-UHFFFAOYSA-N

物化性质

• 沸点：
  345.6±22.0 °C(Predicted)
• 密度：
  1.935±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  55
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温下密封保存，并确保环境干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 3-iodo-1H-pyrazole-4-carboxylate
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: Ethyl 3-iodo-1H-pyrazole-4-carboxylate
CAS number: 827316-43-8

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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: C6H7IN2O2
Molecular weight: 266.0

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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, hydrogen Iodide.

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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-碘吡唑-4-甲酸乙酯 在 三辛基膦 、 二氯双[二叔丁基-(4-二甲基氨基苯基)膦]钯(II) 、 caesium carbonate 、 1,1'-azodicarbonyl-dipiperidine 作用下， 以 四氢呋喃 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 50.0h， 生成 Tert-butyl 3-[[4-ethoxycarbonyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
  参考文献：
  名称：

  HETEROAROMATIC COMPOUNDS AS BTK INHIBITORS

  摘要：

  本发明涵盖了以下式（I）的化合物： 其中A、Cy、X1和Y团在此处定义，适用于治疗与BTK相关的疾病，包括制备过程、含有化合物的药物制剂以及它们的使用方法。

  公开号：

  US20140045813A1
• 作为产物：
  描述：

  3-氨基-4-乙氧羰基吡唑 在 二碘甲烷 、 亚硝酸异戊酯 作用下， 反应 2.25h， 以51%的产率得到3-碘吡唑-4-甲酸乙酯
  参考文献：
  名称：

  HETEROAROMATIC COMPOUNDS AS BTK INHIBITORS

  摘要：

  本发明涵盖了以下式（I）的化合物： 其中A、Cy、X1和Y团在此处定义，适用于治疗与BTK相关的疾病，包括制备过程、含有化合物的药物制剂以及它们的使用方法。

  公开号：

  US20140045813A1

文献信息

• [EN] CALPAIN MODULATORS AND THERAPEUTIC USES THEREOF<br/>[FR] MODULATEURS DE CALPAÏNE ET LEURS UTILISATIONS THÉRAPEUTIQUES
  申请人：BLADE THERAPEUTICS INC

  公开号：WO2019190885A1

  公开（公告）日：2019-10-03

  Small molecule calpain modulator compounds, including their pharmaceutically acceptable salts, can be included in pharmaceutical compositions. The compounds can be useful in inhibiting calpain, or competitive binding with calpastatin, by contacting them with CAPN1, CAPN2, and/or CAPN9 enzymes residing inside a subject. The compounds and composition can also be administered to a subject in order to treat a fibrotic disease or a secondary disease state or condition of a fibrotic disease.

  小分子钙蛋白酶调节剂化合物，包括其药用可接受的盐，可以包含在药物组合物中。这些化合物可以通过与主体内的CAPN1、CAPN2和/或CAPN9酶接触来抑制钙蛋白酶，或与钙蛋白酶抑制剂竞争性结合。这些化合物和组合物也可以被用于治疗纤维化疾病或纤维化疾病的继发疾病状态或病情。
• N1/N2-LACTAM ACETYL-COA CARBOXYLASE INHIBITORS
  申请人：Griffith David A.

  公开号：US20120108619A1

  公开（公告）日：2012-05-03

  The invention provides a compound of Formula (I) or a pharmaceutically acceptable salt thereof; wherein G is R 1 , R 2 and R 3 are as described herein; pharmaceutical compositions thereof; and the use thereof in treating diseases, conditions or disorders modulated by the inhibition of an acetyl-CoA carboxylase enzyme(s) in an animal.

  这项发明提供了化合物的化学式(I)或其药用可接受的盐；其中G是R1，R2和R3如本文所述；以及其药物组合物；以及在治疗受乙酰辅酶A羧化酶抑制调节的动物疾病、状况或紊乱中的使用。
• [EN] AMINOPYRAZINE COMPOUNDS AS HPK1 INHIBITOR AND THE USE THEREOF<br/>[FR] COMPOSÉS D'AMINOPYRAZINE UTILISÉS EN TANT QU'INHIBITEURS DE HPK1 ET LEUR UTILISATION
  申请人：BEIGENE LTD

  公开号：WO2021032148A1

  公开（公告）日：2021-02-25

  Disclosed herein is an aminopyrazine compound of Formula (I), or a stereoisomer thereof, or a pharmaceutically acceptable salt thereof, and pharmaceutical compositions comprising thereof. Also disclosed is a method of treating HPK1 related disorders or diseases by using the compound disclosed herein.

  本文揭示了一种式(I)的氨基吡嗪化合物，或其立体异构体，或其药学上可接受的盐，以及包含它们的药物组合物。还公开了利用本文所披露的化合物治疗HPK1相关疾病或疾病的方法。
• [EN] THERAPEUTIC INHIBITORY COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS THÉRAPEUTIQUES
  申请人：LIFESCI PHARMACEUTICALS INC

  公开号：WO2018011628A1

  公开（公告）日：2018-01-18

  Provided herein are heterocyclic derivative compounds and pharmaceutical compositions comprising said compounds that are useful for inhibiting plasma kallikrein. Furthermore, the subject compounds and compositions are useful for the treatment of diseases wherein the inhibition of plasma kallikrein inhibition has been implicated, such as angioedema and the like.

  本文提供了杂环衍生物化合物和包含这些化合物的药物组合物，用于抑制血浆激肽酶。此外，这些化合物和组合物对于治疗血浆激肽酶抑制已被证实有关的疾病，如血管性水肿等，具有益处。
• [EN] ARGININE METHYLTRANSFERASE INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS D'ARGININE MÉTHYLTRANSFÉRASE ET LEURS UTILISATIONS
  申请人：EPIZYME INC

  公开号：WO2016044626A1

  公开（公告）日：2016-03-24

  Described herein are compounds of Formula (S-I), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds described herein are useful for inhibiting arginine methyltransferase activity. Methods of using the compounds for treating arginine methyltransferase-mediated disorders are also described.

  本文描述了式（S-I）的化合物，其药用盐以及药物组合物。本文描述的化合物对抑制精氨酸甲基转移酶活性有用。还描述了利用这些化合物治疗精氨酸甲基转移酶介导的疾病的方法。