1-甲基-6-硝基-1H-吲唑 | 6850-23-3

• 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: 1-甲基-6-硝基-1H-吲唑
• 英文名称: 1-methyl-6-nitro-1H-indazole
• 英文别名: 1-methyl-6-nitroindazole；1-Methyl-6-nitroindazol
• CAS: 6850-23-3
• 化学式: C₈H₇N₃O₂
• mdl: MFCD00456124
• 分子量: 177.162
• InChiKey: TUWHJYXETJCCPJ-UHFFFAOYSA-N

物化性质

• 熔点：
  122-123°
• 沸点：
  332.9±15.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
1-Methyl-6-nitro-1h-indazole
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
1-Methyl-6-nitro-1h-indazole
Ingredient name:
CAS number: 6850-23-3

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H7N3O2
Molecular weight: 177.2

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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-6-硝基-1H-吲唑 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 乙腈 为溶剂， 以90 %的产率得到3-溴-1-甲基-6-硝基-1H-吲唑
  参考文献：
  名称：

  Design and Synthesis of Novel Cereblon Binders for Use in Targeted Protein Degradation

  摘要：

  DOI：

  10.1021/acs.jmedchem.3c01848
• 作为产物：
  描述：

  2-氨基-4-硝基甲苯 在 potassium hydroxide 作用下， 以 丙酮 为溶剂， 生成 1-甲基-6-硝基-1H-吲唑
  参考文献：
  名称：

  新的硝基吲哚基乙腈：通过取代的亲核取代和由阴离子介导的互变异构转换而实现的有效合成途径†

  摘要：

  通过用4-氯苯氧基乙腈将N-甲基-硝基吲唑类化合物进行亲核取代，可以有效地获得新的N-烷基-硝基吲哚基乙腈。所有化合物均已通过NMR和质谱技术进行了充分表征，其中一些化合物的结构还通过X射线衍射分析数据得到了证实。加入碱性阴离子后，在该系列硝基吲哚基乙腈中观察到互变异构转换，然后进行UV-Vis分光光度法和1 H-NMR滴定。阴离子官能团诱导的互变异构物质的形成得到密度泛函理论计算的支持。

  DOI：

  10.1039/c9nj02807b

文献信息

• [EN] PRMT5 INHIBITORS CONTAINING A DIHYDRO- OR TETRAHYDROISOQUINOLINE AND USES THEREOF<br/>[FR] INHIBITEURS DE LA PRMT5 CONTENANT UNE DIHYDRO- OU TÉTRAHYDRO-ISOQUINOLÉINE ET LEURS UTILISATIONS
  申请人：EPIZYME INC

  公开号：WO2014100730A1

  公开（公告）日：2014-06-26

  Described herein are compounds of Formula (A), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting PRMT5 activity. Methods of using the compounds for treating PRMT5- mediated disorders are also described.

  本文描述了式（A）的化合物，其药学上可接受的盐以及药物组合物。本发明的化合物对抑制PRMT5活性是有用的。还描述了利用这些化合物治疗PRMT5介导的疾病的方法。
• PRMT5 INHIBITORS AND USES THEREOF
  申请人：Duncan Kenneth W.

  公开号：US20190083482A1

  公开（公告）日：2019-03-21

  Described herein are compounds of Formula (I), pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof. Compounds of the present invention are useful for inhibiting PRMT5 activity. Methods of using the compounds for treating PRMT5-mediated disorders are also described.

  本文描述了式（I）的化合物，其药学上可接受的盐以及药物组合物。本发明的化合物对抑制PRMT5活性是有用的。还描述了利用这些化合物治疗PRMT5介导的疾病的方法。
• Wnt信号通路抑制剂及其应用
  申请人：苏州云轩医药科技有限公司

  公开号：CN104876912B

  公开（公告）日：2017-07-21

  本发明涉及一种具有Wnt信号通路抑制活性的杂环化合物，包括该化合物及其药学上可接受的盐、各种同位素、各种异构体或各种晶型结构，具有通式I所示的结构：本发明所涉及的化合物及其联合应用组合物可以有效抑制Wnt信号通路，能够用于治疗或预防与Wnt信号通路相关的病症。
• [EN] THIENO[3,2-d]PYRIMIDINE DERIVATIVES HAVING INHIBITORY ACTIVITY FOR PROTEIN KINASES<br/>[FR] DÉRIVÉS THIÉNO[3,2-D]PYRIMIDINES AYANT UNE ACTIVITÉ INHIBITRICE POUR DES PROTÉINES KINASES
  申请人：HANMI PHARM IND CO LTD

  公开号：WO2013100632A1

  公开（公告）日：2013-07-04

  Provided are a thieno[3,2-d]pyrimidine derivative of formula (I) or a pharmaceutically acceptable salt thereof having inhibitory activity for protein kinase, and a pharmaceutical composition comprising same for prevention and treatment of abnormal cell growth diseases.

  提供一种具有蛋白激酶抑制活性的噻吩[3,2-d]嘧啶衍生物（化学式（I））或其药用可接受的盐，以及包含该衍生物的药物组合物，用于预防和治疗异常细胞生长疾病。
• THIENO[3,2-D]PYRIMIDINE DERIVATIVES HAVING INHIBITORY ACTIVITY FOR PROTEIN KINASES
  申请人：HANMI PHARM. CO., LTD

  公开号：US20140371219A1

  公开（公告）日：2014-12-18

  Provided are a thieno[3,2-d]pyrimidine derivative of formula (I) or a pharmaceutically acceptable salt thereof having inhibitory activity for protein kinase, and a pharmaceutical composition comprising same for prevention and treatment of abnormal cell growth diseases.

  提供一种具有蛋白激酶抑制活性的噻吩[3,2-d]嘧啶衍生物的化学式(I)或其药用可接受盐，以及包含该化合物的药物组合物，用于预防和治疗异常细胞生长疾病。