1H-吲唑-6-羧酸乙酯 | 713-09-7

• 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 - 苯并吡唑类
• 中文名称: 1H-吲唑-6-羧酸乙酯
• 英文名称: ethyl 1H-indazole-6-carboxylate
• CAS: 713-09-7
• 化学式: C₁₀H₁₀N₂O₂
• 分子量: 190.202
• InChiKey: QKEIGRHNDNLBNJ-UHFFFAOYSA-N

物化性质

• 熔点：
  125-126℃
• 沸点：
  353.9±15.0 °C(Predicted)
• 密度：
  1.272±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  55
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090
• 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: Ethyl 1h-indazole-6-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 1h-indazole-6-carboxylate
CAS number: 713-09-7

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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: C10H10N2O2
Molecular weight: 190.2

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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：

  1H-吲唑-6-羧酸乙酯 在 钾硼氢 作用下， 以68%的产率得到potassium hydrotris[6-(ethoxycarbonyl)indazol-1-yl]borate
  参考文献：
  名称：

  新型三足三官能化氢化三（吲唑-1-基）硼酸盐配体的合成及其环戊二烯钌配合物的 X 射线结构

  摘要：

  已经合成了两种新的三足配体，旨在将复合物锚定在表面上。它们在吲唑的 6 位整合了酯或硫醚功能。氢化三[6-(乙氧基羰基)吲唑基]硼酸钾和氢化三{6-[(乙基硫烷基)甲基]吲唑基}硼酸钾显示出三个侧基，分别定向以将配合物锚定在氧化物和金属表面上。它们与 [RuCp(CH3CN)3]PF6 的络合产生了两种钢琴凳形配合物，其特征在于 X 射线衍射。与合成的未官能化类似物的比较表明，三个 6 取代的功能不会干扰配位位点，并且特别适合表面沉积。 (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

  DOI：

  10.1002/ejic.200500851
• 作为产物：
  描述：

  3-氨基-4-甲基苯甲酸乙酯 在 potassium acetate 、 乙酸酐 、 亚硝酸异戊酯 、 盐酸 作用下， 以 甲苯 为溶剂， 以64%的产率得到1H-吲唑-6-羧酸乙酯
  参考文献：
  名称：

  新型三足三官能化氢化三（吲唑-1-基）硼酸盐配体的合成及其环戊二烯钌配合物的 X 射线结构

  摘要：

  已经合成了两种新的三足配体，旨在将复合物锚定在表面上。它们在吲唑的 6 位整合了酯或硫醚功能。氢化三[6-(乙氧基羰基)吲唑基]硼酸钾和氢化三{6-[(乙基硫烷基)甲基]吲唑基}硼酸钾显示出三个侧基，分别定向以将配合物锚定在氧化物和金属表面上。它们与 [RuCp(CH3CN)3]PF6 的络合产生了两种钢琴凳形配合物，其特征在于 X 射线衍射。与合成的未官能化类似物的比较表明，三个 6 取代的功能不会干扰配位位点，并且特别适合表面沉积。 (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

  DOI：

  10.1002/ejic.200500851

文献信息

• [EN] MODULATORS OF CELLULAR ADHESION<br/>[FR] MODULATEURS DE L'ADHESION CELLULAIRE
  申请人：SUNESIS PHARMACEUTICALS INC

  公开号：WO2005044817A1

  公开（公告）日：2005-05-19

  The present invention provides compounds having formula (I): and pharmaceutically acceptable derivatives thereof, wherein R1-R4, n, p, A, B, D, E, L and AR1 are as described generally and in classes and subclasses herein, and additionally provides pharmaceutical compositions thereof, and methods for the use thereof for the treatment of disorders mediated by the CD11/CD18 family of cellular adhesion molecules (e.g., LFA-1).

  本发明提供具有以下式（I）的化合物及其药学上可接受的衍生物，其中R1-R4、n、p、A、B、D、E、L和AR1如本文中一般描述的那样，并且另外提供这些药物组合物以及用于治疗由CD11/CD18细胞粘附分子家族介导的疾病（例如LFA-1）的使用方法。
• [EN] COMPOUNDS AS INHIBITORS OF MACROPHAGE MIGRATION INHIBITORY FACTOR<br/>[FR] COMPOSÉS EN TANT QU'INHIBITEURS DU FACTEUR INHIBITEUR DE LA MIGRATION DES MACROPHAGES
  申请人：IMMUNOPHAGE BIOMEDICAL CO LTD

  公开号：WO2020186220A1

  公开（公告）日：2020-09-17

  The present invention provides compounds of Formula (I) shown above and their pharmaceutically acceptable salt, solvates, isomers, or prodrugs, as well as pharmaceutical compositions containing these compounds. Also provided by the invention is a method for treating a disorder mediated by macrophage migration inhibitory factor in a subject, comprising administering to the subject in need thereof a compound or a pharmaceutical composition of this invention.

  本发明提供了上述公式(I)所示的化合物及其药用可接受的盐、溶剂化物、异构体或前药，以及含有这些化合物的药物组合物。本发明还提供了一种用于治疗由巨噬细胞迁移抑制因子介导的疾病的方法，包括向需要治疗的对象施用本发明的化合物或药物组合物。
• [EN] MUSCARINIC AGONISTS<br/>[FR] AGONISTES MUSCARINIQUES
  申请人：ACADIA PHARM INC

  公开号：WO2014152144A1

  公开（公告）日：2014-09-25

  Compounds of formula (I) and methods are provided for the treatment of disease or conditions in which modification of cholinergic, especially muscarinic receptor activity, has a beneficial effect.

  提供了化合物(I)的公式和治疗疾病或病况的方法，其中改变胆碱能，尤其是肌肉胆碱受体活性，具有益处的效果。
• Arylindazole derivatives and their use
  申请人：Sumitomo Chemical Company, Limited

  公开号：US05266556A1

  公开（公告）日：1993-11-30

  There are disclosed novel arylindazole derivatives of the formula: ##STR1## and agrochemically acceptable salts thereof. Also disclosed are a herbicidal composition including the above arylindazole derivative as an active ingredient and a method for exterminating undesired weeds by the application of a herbicidally effective amount of the above arylindazole derivative to an area where the undesired weeds grow or will grow.

  公开了新颖的芳基吲唑衍生物的化学式：##STR1##及其农药可接受的盐。还公开了一种除草剂组合物，包括上述芳基吲唑衍生物作为活性成分，以及一种通过向不受欢迎的杂草生长或将生长的区域施用上述芳基吲唑衍生物的除草有效量来消灭不受欢迎的杂草的方法。
• Modulators of Cellular Adhesion
  申请人：Shen Wang

  公开号：US20110124625A1

  公开（公告）日：2011-05-26

  The present invention provides compounds having formula (I): and pharmaceutically acceptable derivatives thereof, wherein R 1 -R 4 , n, p, A, B, D, E, L and AR 1 are as described generally and in classes and subclasses herein, and additionally provides pharmaceutical compositions thereof, and methods for the use thereof for the treatment of disorders mediated by the CD11/CD18 family of cellular adhesion molecules (e.g., LFA-1).

  本发明提供了具有式(I)的化合物及其药学上可接受的衍生物，其中R1-R4、n、p、A、B、D、E、L和AR1如本文中一般和各类和子类中所述，并且还提供了其药物组成物以及使用它们治疗由CD11/CD18细胞粘附分子（例如LFA-1）介导的疾病的方法。