3-甲基-4-碘吡唑 | 15802-75-2

• 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 - 有机卤素化合物 - 芳基卤化物
• 中文名称: 3-甲基-4-碘吡唑
• 中文别名: ；4-碘-3-甲基吡唑；；4-碘-3-甲基吡唑
• 英文名称: 4-iodo-5-methyl-1H-pyrazole
• 英文别名: 4-Iodo-3-methyl-1H-pyrazole
• CAS: 15802-75-2
• 化学式: C₄H₅IN₂
• mdl: MFCD09908176
• 分子量: 208.002
• InChiKey: SHDMYGCRVXWTGR-UHFFFAOYSA-N

物化性质

• 熔点：
  185-187 °C
• 沸点：
  292.1±20.0 °C(Predicted)
• 密度：
  2.094±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2933199090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Methyl-4-iodopyrazole
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: 3-Methyl-4-iodopyrazole
CAS number: 15802-75-2

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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.
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: C4H5IN2
Molecular weight: 208.0

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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-甲基-4-碘吡唑 在 硝酸 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 3.0h， 以73%的产率得到3-甲基-4-硝基吡唑
  参考文献：
  名称：

  Faujasite catalyzed nitrodeiodination of iodopyrazoles

  摘要：

  Nitrodeiodination of iodopyrazoles using nitric acid/Faujasite has been investigated. The present procedure is simple, rapid and convenient and requires no sulfuric acid or oleum and may be applied for the synthesis of several nitropyrazoles in good yields in drug and pharmaceutical industries. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.catcom.2013.07.032
• 作为产物：
  描述：

  3-甲基吡唑 在 ammonium cerium(IV) nitrate 、 碘 作用下， 以 乙腈 为溶剂， 反应 3.0h， 以90%的产率得到3-甲基-4-碘吡唑
  参考文献：
  名称：

  一种温和有效的吡唑区域选择性碘化方法

  摘要：

  在CAN作为原位氧化剂存在下，使用元素碘对N -H或N-苄基吡唑进行碘化是一种温和而有效的方法，用于制备甚至具有吸电子取代基的4-碘吡唑。该反应是区域选择性的，因为碘原子优选吡唑而不是苄基，并且4-吡唑位置而不是杂环中其他可能的位置。

  DOI：

  10.1016/s0040-4039(00)02136-5

文献信息

• APOPTOSIS-INDUCING AGENTS FOR THE TREATMENT OF CANCER AND IMMUNE AND AUTOIMMUNE DISEASES
  申请人：AbbVie Inc.

  公开号：US20130096121A1

  公开（公告）日：2013-04-18

  Disclosed are compounds which inhibit the activity of anti-apoptotic Bc1-xL proteins, compositions containing the compounds and methods of treating diseases during which is expressed anti-apoptotic Bc1-xL protein.

  揭示了抑制抗凋亡Bc1-xL蛋白活性的化合物，含有这些化合物的组合物以及治疗在其中表达抗凋亡Bc1-xL蛋白的疾病的方法。
• [EN] PYRAZOLE DERIVATIVES<br/>[FR] DÉRIVÉS DE PYRAZOLE
  申请人：HUA MEDICINE (SHANGHAI) LTD

  公开号：WO2017117708A1

  公开（公告）日：2017-07-13

  Provided herein are compounds of the formula I: as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment or prevention of mGluR5 mediated disorders, such as acute and/or chronic neurological disorders, cognitive disorders and memory deficits, as well as acute and chronic pain.

  本文提供了公式I的化合物，以及其药学上可接受的盐，其中取代基如规范中所披露的那样。这些化合物及含有它们的药物组合物对于治疗或预防mGluR5介导的疾病非常有用，例如急性和/或慢性神经系统疾病、认知障碍和记忆缺陷，以及急性和慢性疼痛。
• Fused Bicyclic Kinase Inhibitors
  申请人：Mulvihill Mark J.

  公开号：US20110281888A1

  公开（公告）日：2011-11-17

  Compounds of Formula I, as shown below and defined herein: pharmaceutically acceptable salts thereof, synthesis, intermediates, formulations, and methods of disease treatment therewith, including treatment of cancers, such as tumors driven at least in part by at least one of RON, MET or ALK. This Abstract is not limiting of the invention.

  公式I的化合物如下所示并在此定义： 其药用可接受盐、合成、中间体、配方以及使用其进行疾病治疗的方法，包括治疗癌症，如至少部分由RON、MET或ALK驱动的肿瘤。本摘要不限制该发明。
• Substituted furo[2,3-B] pyridine derivatives as cannabinoid-1 receptor modulators
  申请人：Clements Matthew J.

  公开号：US20080269279A1

  公开（公告）日：2008-10-30

  Novel compounds of the structural formula (I) are antagonists and/or inverse agonists of the Cannabinoid-1 (CB1) receptor and are useful in the treatment, prevention and suppression of diseases mediated by the CB1 receptor. The compounds of the present invention are useful as centrally acting drugs in the treatment of psychosis, memory deficits, cognitive disorders, Alzheimer's disease, migraine, neuropathy, neuro-inflammatory disorders including multiple sclerosis and Guillain-Barre syndrome and the inflammatory sequelae of viral encephalitis, cerebral vascular accidents, and head trauma, anxiety disorders, stress, epilepsy, Parkinson's disease, movement disorders, and schizophrenia. The compounds are also useful for the treatment of substance abuse disorders, the treatment of obesity or eating disorders, as well as the treatment of asthma, constipation, chronic intestinal pseudo-obstruction, cirrhosis of the liver, non-alcoholic fatty liver disease (NAFLD), non-alcoholic steatohepatitis (NASH), and the promotion of wakefulness.

  结构式（I）的新化合物是大麻素-1（CB1）受体的拮抗剂和/或逆向激动剂，并且在治疗、预防和抑制由CB1受体介导的疾病方面具有用途。本发明的化合物在治疗精神病、记忆缺陷、认知障碍、阿尔茨海默病、偏头痛、神经病、神经炎症性疾病（包括多发性硬化症和吉兰-巴雷综合征）、病毒性脑炎、脑血管意外和头部创伤的炎症后遗症、焦虑症、压力、癫痫、帕金森病、运动障碍和精神分裂症方面作为中枢作用药物具有用途。这些化合物还可用于治疗物质滥用障碍、肥胖或进食障碍的治疗，以及治疗哮喘、便秘、慢性肠道假性梗阻、肝硬化、非酒精性脂肪肝病（NAFLD）、非酒精性脂肪性肝炎（NASH）和促进清醒。
• [EN] MACROCYCLIC KINASE INHIBITORS<br/>[FR] INHIBITEURS DE KINASE MACROCYCLIQUES
  申请人：OSI PHARMACEUTICALS LLC

  公开号：WO2012074951A1

  公开（公告）日：2012-06-07

  Compounds of Formula (I): wherein variables are defined herein, and pharmaceutically acceptable salts, synthesis, intermediates, formulations, and methods of disease treatment therewith, including cancers for which FAK inhibition is beneficial.

  式(I)的化合物：其中变量在此处定义，并且其药用盐、合成、中间体、配方和治疗疾病的方法，包括对FAK抑制有益的癌症。