1-甲基-1H-吲唑-5-甲腈 | 189107-45-7

• 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: 1-甲基-1H-吲唑-5-甲腈
• 中文别名: 5-氰基-1-甲基吲唑
• 英文名称: 1-methyl-1H-indazole-5-carbonitrile
• 英文别名: 1-methylindazole-5-carbonitrile；5-cyano-1-methylindazole
• CAS: 189107-45-7
• 化学式: C₉H₇N₃
• mdl: MFCD12028575
• 分子量: 157.175
• InChiKey: QAXKWSDDUMHXFE-UHFFFAOYSA-N

物化性质

• 沸点：
  321.1±15.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.111
• 拓扑面积：
  41.6
• 氢给体数：
  0
• 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: 1-Methyl-1h-indazole-5-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: 1-Methyl-1h-indazole-5-carbonitrile
CAS number: 189107-45-7

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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.
Storage: Store in closed vessels.

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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: C9H7N3
Molecular weight: 157.2

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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：

  1-甲基-1H-吲唑-5-甲腈 在 二异丁基氢化铝 、 溶剂黄146 作用下， 以 甲苯 、 水 为溶剂， 反应 4.83h， 以95%的产率得到1-甲基-1H-吲唑-5-羧醛
  参考文献：
  名称：

  [EN] SUBSTITUTED DIKETOPIPERAZINES AS OXYTOCIN ANTAGONISTS
  [FR] DICETOPIPERAZINES SUBSTITUEES UTILISEES COMME ANTAGONISTES DE L'OCYTOCINE

  摘要：

  描述了化合物的公式(I); 其中R1为2-吲响基，R2为1-乙基丙基，R3为一个杂环基团，可选择地取代为一个或多个C1-6烷基基团，R4代表甲基，R5代表氢或甲基，以及其药学上可接受的衍生物，还描述了它们的制备方法，含有它们的药物组合物以及它们在医学中的用途，特别是作为催产素拮抗剂的用途。

  公开号：

  WO2006000759A1
• 作为产物：
  描述：

  5-氰基-2-氟苯甲醛 以 乙醚 为溶剂， 反应 3.0h， 生成 1-甲基-1H-吲唑-5-甲腈
  参考文献：
  名称：

  Synthesis of 5-Cyanoindazole and 1-Methyl and 1-Aryl-5-Cyanoindazoles

  摘要：

  5-Cyanoindazoles are conveniently prepared in two to three steps from commercially available 5-bromo-2-fluorobenzaldehyde.

  DOI：

  10.1080/00397919708003357

文献信息

• FUNGICIDAL OXADIAZOLES
  申请人：FMC Corporation

  公开号：US20200148672A1

  公开（公告）日：2020-05-14

  Disclosed are compounds of Formula 1, including all geometric and stereoisomers, tautomers, N-oxides, and salts thereof, wherein R 1 , L and J are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula 1 and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention.

  揭示了Formula 1的化合物，包括所有的几何和立体异构体、互变异构体、N-氧化物及其盐，其中R1、L和J如披露中所定义。还披露了含有Formula 1化合物的组合物，以及控制由真菌病原体引起的植物疾病的方法，包括施用本发明的化合物或组合物的有效量。
• Thrombin inhibitors
  申请人：Merck & Co., Inc.

  公开号：US06376499B1

  公开（公告）日：2002-04-23

  Compounds of the invention are useful in inhibiting thrombin and associated thrombotic occlusions having the following structure: or a pharmaceutically acceptable salt thereof, wherein b is N Y1 or O; c is CY2 or N; d is CY2; e is CY1 or N; f is CY1 or N; g is CY1 or N; Y1 is hydrogen, C1-4 alkyl, or halogen; Y2 is hydrogen, C1-4 alkyl, C3-7 cycloalkyl, halogen, NH2, OH or C1-4 alkoxy; A is  and W, X, Z, R3, R4 and R5 are defined in the specification.

  本发明的化合物在抑制凝血酶和相关的血栓闭塞方面具有以下结构：或其药用盐，其中b为N、Y1或O；c为CY2或N；d为CY2；e为CY1或N；f为CY1或N；g为CY1或N；Y1为氢、C1-4烷基或卤素；Y2为氢、C1-4烷基、C3-7环烷基、卤素、NH2、OH或C1-4烷氧基；A为，W、X、Z、R3、R4和R5在说明书中有定义。
• Antifungal Triazole Derivatives
  申请人：Park Joon Seok

  公开号：US20080194661A1

  公开（公告）日：2008-08-14

  Disclosed herein are antifungal triazole derivatives or pharmaceutically acceptable salts thereof, a preparation method thereof, and a pharmaceutical composition comprising the same.

  本文揭示了抗真菌三唑衍生物或其药用盐，其制备方法，以及包含它们的药物组合物。
• [EN] SUBSTITUTED DIKETOPIPERAZINES AS OXYTOCIN ANTAGONISTS<br/>[FR] DICETOPIPERAZINES SUBSTITUEES UTILISEES COMME ANTAGONISTES DES OXYTOCINES
  申请人：GLAXO GROUP LTD

  公开号：WO2006000400A1

  公开（公告）日：2006-01-05

  Compounds of formula (IA) wherein R1 is 2-indanyl, R2 is 1-methylpropyl, R3 is 1-methyl-indazol-5-yl, R4 represents methyl and R5 represents hydrogen or methyl, and pharmaceutically acceptable derivatives thereof are described, as are processes for their preparation, pharmaceutical compositions containing them and their use in medicine, particularly their use as oxytocin antagonists.

  描述了式（IA）的化合物，其中R1是2-吲哚基，R2是1-甲基丙基，R3是1-甲基吲唑-5-基，R4代表甲基，R5代表氢或甲基，以及它们的药学上可接受的衍生物，以及它们的制备方法、含有它们的药物组合物和在医学上的用途，特别是它们作为催产素拮抗剂的用途。
• [EN] COMPOUNDS AND METHODS FOR TREATING HIV<br/>[FR] COMPOSÉS ET PROCÉDÉS DE TRAITEMENT DU VIH
  申请人：VIIV HEALTHCARE UK LTD

  公开号：WO2014009794A1

  公开（公告）日：2014-01-16

  Provided are compounds of formula II and pharmaceutically acceptable salts thereof, their pharmaceutical compositions, their methods of preparation, and their use for treating viral infections mediated by a member of the retrovirus family of viruses such as the Human Immunodeficiency Virus (HIV). (Formula II)

  提供了公式II的化合物及其药用盐，它们的药物组合物，它们的制备方法，以及它们用于治疗由逆转录病毒家族成员介导的病毒感染，如人类免疫缺陷病毒（HIV）的用途。