6-甲基异喹啉 | 42398-73-2

• 物质功能分类: 医药中间体 - 喹啉类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 中文名称: 6-甲基异喹啉
• 英文名称: 6-methylisoquinoline
• 英文别名: 6-Methyl-isochinolin
• CAS: 42398-73-2
• 化学式: C₁₀H₉N
• mdl: MFCD09258767
• 分子量: 143.188
• InChiKey: PPEJLOXOMBAXES-UHFFFAOYSA-N

物化性质

• 熔点：
  85.5°C
• 沸点：
  246.29°C (estimate)
• 密度：
  1.0584 (estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  12.9
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25,S26
• 危险类别码：
  R36
• 海关编码：
  2933499090
• WGK Germany：
  3
• 储存条件：
  室温且干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Methylisoquinoline
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: 6-Methylisoquinoline
CAS number: 42398-73-2

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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, 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: C10H9N
Molecular weight: 143.2

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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：

  6-甲基异喹啉 在 dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer 、 potassium iodide 作用下， 反应 24.0h， 以95%的产率得到6-甲基-1,2,3,4-四氢异喹啉
  参考文献：
  名称：

  简单离子的显着效果：碘化物促进的杂芳族化合物的转移加氢

  摘要：

  我能做到！通过简单的碘离子加速，铑催化的转移加氢反应可轻松地在喹啉，异喹啉和喹喔啉上进行，从而以高收率和低催化剂负载量提供四氢产物（参见方案）。

  DOI：

  10.1002/chem.201201517
• 作为产物：
  描述：

  以 二苯醚 、 均三甲苯 为溶剂， 反应 12.0h， 生成 6-甲基异喹啉
  参考文献：
  名称：

  Girling, Ian R.; Widdowson, David A., Journal of the Chemical Society. Perkin transactions I, 1988, p. 1317 - 1324

  摘要：

  DOI：

文献信息

• Amino-substituted heterocycles, compositions thereof, and methods of treatment therewith
  申请人：D'Sidocky Neil R.

  公开号：US20080242694A1

  公开（公告）日：2008-10-02

  Provided herein are Heterocyclic Compounds having the following structure: wherein R 1 , R 2 , X, Y and Z are as defined herein, compositions comprising an effective amount of a Heterocyclic Compound and methods for treating or preventing cancer, inflammatory conditions, immunological conditions, metabolic conditions and conditions treatable or preventable by inhibition of a kinase pathway comprising administering an effective amount of a Heterocyclic Compound to a patient in need thereof.

  本文提供具有以下结构的杂环化合物： 其中R1、R2、X、Y和Z如本文所定义，包含有效量杂环化合物的组合物，以及治疗或预防癌症、炎症性疾病、免疫疾病、代谢性疾病以及通过给予患者需要的有效量杂环化合物来抑制激酶途径治疗或预防的疾病的方法。
• [EN] SUBSTITUTED TETRAHYDROISOQUINOLINE COMPOUNDS AS FACTOR XIA INHIBITORS<br/>[FR] COMPOSÉS TÉTRAHYDROISOQUINOLINES SUBSTITUÉS EN TANT QU'INHIBITEURS DU FACTEUR XIA
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013055984A1

  公开（公告）日：2013-04-18

  The present invention provides compounds of Formula (I): or stereoisomers, pharmaceutically acceptable salts thereof, wherein all of the variables are as defined herein. These compounds are inhibitors of factor XIa and/or plasma kallikrein which may be used as medicaments.

  本发明提供了化合物的公式(I)：或其立体异构体，以及其药学上可接受的盐，其中所有变量如本文所定义。这些化合物是XIa因子和/或血浆激肽酶的抑制剂，可用作药物。
• Isoquinolines as urokinase inhibitors
  申请人：Pfizer Inc.

  公开号：US06248738B1

  公开（公告）日：2001-06-19

  Compounds of formula (I): and pharmaceutically acceptable salts thereof, wherein one of R1 and R2 is H and the other is N═C(NH2)2 or NHC(═NH)NH2, and the other substituents are as defined herein, are urokinase (uPA) inhibitors.

  式(I)的化合物及其药用盐，其中R1和R2中的一个是H，另一个是NHC(NH2)2或NHC(NH)NH2，其他取代基如本文所定义，是尿激酶（uPA）抑制剂。
• [EN] MONOACYLGLYCEROL LIPASE MODULATORS<br/>[FR] MODULATEURS DE LA MONOACYLGLYCÉROL LIPASE
  申请人：JANSSEN PHARMACEUTICA NV

  公开号：WO2021191359A1

  公开（公告）日：2021-09-30

  Fused and bridged compounds of Formula (I), and pharmaceutically acceptable salts, isotopes, N-oxides, solvates, and stereoisomers thereof, pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with MGL modulation, such as those associated with pain, psychiatric disorders, neurological disorders (including, but not limited to major depressive disorder, treatment resistant depression, anxious depression, autism spectrum disorders, Asperger syndrome, bipolar disorder), cancers and eye conditions: (I) wherein R1a, R1b, R2, and R3, are defined herein.

  化合物的融合和桥联化合物的化学式(I)，以及其药用可接受的盐、同位素、N-氧化物、溶剂合物和立体异构体，含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、紊乱和症状的方法，例如与疼痛、精神紊乱、神经紊乱（包括但不限于重度抑郁症、治疗抵抗性抑郁症、焦虑性抑郁症、自闭症谱系障碍、亚斯伯格综合症、双相情感障碍）、癌症和眼部疾病相关的方法：(I)其中R1a、R1b、R2和R3在此定义。
• Light‐Promoted Minisci Coupling Reaction of Ethers and Aza Aromatics Catalyzed by Au/TiO ₂ Heterogeneous Photocatalyst
  作者：Zhanchong Li、Liangying Wu、Jiabao Guo、Yifei Shao、Yang Song、Yuzhou Ding、Li Zhu、Xiaoquan Yao

  DOI：10.1002/cctc.202100298

  日期：2021.8.20

  light-promoted Minisci oxidative coupling reaction of ether and aza aromatics by using oxygen as green oxidant and only catalytic amount of acid as additive. The protocol shows a good functional group tolerance as well as good to excellent yields for various substrates. With mechanistic studies, Au/TiO2 nanocomposite proved to be an efficient photocatalyst to activate C−H bond via a SEO approach of heteroatoms

  在本文中，Au/TiO 2纳米复合材料被合成并用作有机反应的高效绿色光催化剂。通过溶剂热法制备了具有高活性（001）晶面的片状锐钛矿二氧化钛材料。然后通过液相还原法将金纳米粒子负载在TiO 2表面，得到具有良好光催化活性的Au/TiO 2材料。Au/TiO 2利用纳米复合材料作为光催化剂，以氧气为绿色氧化剂，仅以催化量的酸为添加剂，开发了醚和氮杂芳烃的光促进 Minisci 氧化偶联反应。该协议显示出良好的官能团耐受性以及各种底物的优良产量。通过机理研究，Au/TiO 2纳米复合材料被证明是一种通过杂原子的 SEO 方法激活 C-H 键的有效光催化剂。此外，固体半导体光催化剂表现出良好的回收性能，易于回收和再利用，且收率不会显着降低。

表征谱图