5-氯-1H-吲唑-3-甲腈 | 29646-35-3

• 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: 5-氯-1H-吲唑-3-甲腈
• 中文别名: 3-氰基-5-氯-1H-吲唑
• 英文名称: 5-chloro-1H-indazole-3-carbonitrile
• 英文别名: 3-Cyan-5-chlorindazol；5-chloro-1(2)H-indazole-3-carbonitrile
• CAS: 29646-35-3
• 化学式: C₈H₄ClN₃
• mdl: MFCD07371575
• 分子量: 177.593
• InChiKey: QMIBICADHKQAJK-UHFFFAOYSA-N

物化性质

• 沸点：
  403.0±25.0 °C(Predicted)
• 密度：
  1.50±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52.5
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Chloro-1h-indazole-3-carbonitrile
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: 5-Chloro-1h-indazole-3-carbonitrile
CAS number: 29646-35-3

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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.
Storage: Store in closed vessels, refrigerated.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H4ClN3
Molecular weight: 177.6

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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 chloride.

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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：

  5-氯-1H-吲唑-3-甲腈 在 tetraphosphorus decasulfide 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 9.0h， 生成 5-chloro-3-(4,5-dihydro-1H-imidazol-2-yl)-1-ethyl-1H-indazole
  参考文献：
  名称：

  [EN] NOVEL INDAZOLE COMPOUNDS AND A PROCESS FOR THE PREPARATION THEREOF
  [FR] NOUVEAUX COMPOSÉS D'INDAZOLE ET LEUR PROCEDE DE PREPARATION

  摘要：

  该专利披露了一种一般式1的新型吲唑类化合物及其类似物，以及它们用于治疗糖尿病、糖尿病并发症、心血管功能障碍或相关疾病的用途，包括它们的药物组合物和制备过程。

  公开号：

  WO2015015519A1
• 作为产物：
  描述：

  5-氯-3-吲唑甲酸 在 N-甲基吗啉 、 吡啶 、 三氟乙酸酐 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 3.17h， 生成 5-氯-1H-吲唑-3-甲腈
  参考文献：
  名称：

  [EN] NOVEL INDAZOLE COMPOUNDS AND A PROCESS FOR THE PREPARATION THEREOF
  [FR] NOUVEAUX COMPOSÉS D'INDAZOLE ET LEUR PROCEDE DE PREPARATION

  摘要：

  该专利披露了一种一般式1的新型吲唑类化合物及其类似物，以及它们用于治疗糖尿病、糖尿病并发症、心血管功能障碍或相关疾病的用途，包括它们的药物组合物和制备过程。

  公开号：

  WO2015015519A1
• 作为试剂：
  描述：

  5-氯-1H-吲唑-3-甲酰胺 、 二氯甲烷 、 三氟乙酸 在 水 、 碳酸氢钠 、 Brine 、 Sodium sulfate-III 、 5-氯-1H-吲唑-3-甲腈 作用下， 以 吡啶 为溶剂， 反应 0.17h， 以to give the title compound 5-chloro-1H-indazole-3-carbonitrile 4 (0.5 g, 92%) as a pale yellow solid的产率得到5-氯-1H-吲唑-3-甲腈
  参考文献：
  名称：

  NOVEL INDAZOLE COMPOUNDS AND A PROCESS FOR THE PREPARATION THEREOF

  摘要：

  该专利披露了一种新型的吲唑化合物，其通式为1和类似物，以及其在糖尿病、糖尿病并发症、心血管功能障碍或相关疾病的治疗中的应用，包括它们的制药组合物和制备过程。

  公开号：

  US20160185759A1

文献信息

• [EN] PYRROLIDINE DERIVATIVES AND THEIR USE AS COMPLEMENT PATHWAY MODULATORS<br/>[FR] DÉRIVÉS PYRROLIDINE ET LEUR UTILISATION EN TANT QUE MODULATEURS DE LA VOIE DU COMPLÉMENT
  申请人：NOVARTIS AG

  公开号：WO2014002054A1

  公开（公告）日：2014-01-03

  The present invention provides a compound of formula (I) a method for manufacturing the compounds of the invention, and its therapeutic uses as complement pathway modulators for the treatment of ocular diseases. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了一种化合物(I)的方法，用于制造该发明的化合物，并将其用作眼部疾病治疗的补体途径调节剂。本发明还提供了一种药理活性剂的组合和制药组合物。
• [EN] BENZOPYRAZOLE COMPOUNDS AND ANALOGUES THEREOF<br/>[FR] COMPOSÉS BENZOPYRAZOLE ET ANALOGUES DE CEUX-CI
  申请人：BIOCRYST PHARM INC

  公开号：WO2017136395A1

  公开（公告）日：2017-08-10

  Disclosed are compounds of formula (I), and pharmaceutically acceptable salts thereof. The compounds are inhibitors of the complement system. Also provided are pharmaceutical compositions comprising a compound of formula (I), and methods involving use of the compounds and compositions in the treatment and prevention of diseases and conditions characterized by aberrant complement system activity.

  揭示了式（I）的化合物及其药学上可接受的盐。这些化合物是裂解系统的抑制剂。还提供了包含式（I）化合物的药物组合物，以及涉及使用这些化合物和组合物在治疗和预防由异常裂解系统活性特征的疾病和状况中的方法。
• COMPLEMENT PATHWAY MODULATORS AND USES THEREOF
  申请人：Altmann Eva

  公开号：US20150141455A1

  公开（公告）日：2015-05-21

  The present invention provides a compound of formula I: (I) a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了化合物I的公式：（I），本发明的化合物制备方法及其治疗用途。本发明还提供了一种药理活性剂的组合和制药组合物。
• PYRROLIDINE DERIVATIVES AND THEIR USE AS COMPLEMENT PATHWAY MODULATORS
  申请人：NOVARTIS AG

  公开号：US20150190457A1

  公开（公告）日：2015-07-09

  The present invention provides a compound of formula (I) a method for manufacturing the compounds of the invention, and its therapeutic uses as complement pathway modulators for the treatment of ocular diseases. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供一种式（I）的化合物，一种制造本发明化合物的方法，以及其作为补体途径调节剂治疗眼部疾病的治疗用途。本发明还提供了一种药理活性剂的组合和制药组合物。
• Benzopyrazole compounds and analogues thereof
  申请人：BioCryst Pharmaceuticals, Inc.

  公开号：US10849883B2

  公开（公告）日：2020-12-01

  Disclosed are compounds of formula I, and pharmaceutically acceptable salts thereof. The compounds are inhibitors of the complement system. Also provided are pharmaceutical compositions comprising a compound of formula I, and methods involving use of the compounds and compositions in the treatment and prevention of diseases and conditions characterized by aberrant complement system activity.

  公开了式 I 的化合物及其药学上可接受的盐类。这些化合物是补体系统的抑制剂。还提供了包含式 I 化合物的药物组合物，以及使用该化合物和组合物治疗和预防以补体系统活性异常为特征的疾病和病症的方法。