1-氯-6-溴异喹啉 | 205055-63-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 异喹啉类化合物
• 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: 1-氯-6-溴异喹啉
• 中文别名: 6-溴-1-氯异喹啉；1-氯-6-溴-异喹啉
• 英文名称: 6-bromo-1-chloroisoquinoline
• CAS: 205055-63-6
• 化学式: C₉H₅BrClN
• 分子量: 242.502
• InChiKey: VOAHGGQULSSGQW-UHFFFAOYSA-N

物化性质

• 沸点：
  349.5±22.0 °C(Predicted)
• 密度：
  1.673

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 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：
  12.9
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  T
• 安全说明：
  S26,S45
• 危险类别码：
  R25,R38,R41
• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  应存于室温、干燥且密封的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-[4-(Trifluoromethoxy)phenyl]benzonitrile
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: 4-[4-(Trifluoromethoxy)phenyl]benzonitrile
CAS number: 157788-40-4

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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: C14H8F3NO
Molecular weight: 263.2

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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, hydrogen fluoride.

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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

制备方法与用途

用途：1-氯-6-溴异喹啉是一种医药中间体。它可以通过首先将1-氯-6-溴异喹啉氧化为6-溴异喹啉-2-氧化物，然后再用三氯氧磷进行氯代反应来制备。

反应信息

• 作为反应物：
  描述：

  1-氯-6-溴异喹啉 在 ammonium acetate 、 溶剂黄146 作用下， 反应 3.0h， 生成 6-溴-2H-异喹啉-1-酮
  参考文献：
  名称：

  WO2008/77552

  摘要：

  公开号：
• 作为产物：
  描述：

  异喹啉 以 乙酸乙酯 、 三氯氧磷 为溶剂， 以62%的产率得到1-氯-6-溴异喹啉
  参考文献：
  名称：

  Kinase inhibitors

  摘要：

  具有以下化学式的化合物对抑制蛋白激酶很有用。还公开了抑制蛋白激酶的组合物以及在患者中抑制蛋白激酶的方法。

  公开号：

  US20030187026A1
• 作为试剂：
  描述：

  1-氯-6-溴异喹啉 、 四氢呋喃 、 二氧化碳 、 正丁基锂 、 、 1-氯异喹啉 、 二氧化硫 、 在 水 、 1-氯-6-溴异喹啉 、 1-Chloroisoquinoline-6-sulfinic acid 、 N-氯代丁二酰亚胺 、 四氢呋喃 、 异丙醇 、 silica gel 、 乙酸乙酯 、 正庚烷 作用下， 以 甲醇 、 丙酮 、 乙醚 为溶剂， 反应 20.22h， 生成 1-Chloro-isoquinoline-6-sulfonyl chloride
  参考文献：
  名称：

  Bicyclic Sulfonamide Compounds as Sodium Channel Inhibitors

  摘要：

  本发明提供了I式化合物或其药学上可接受的盐，其为电压门控钠通道抑制剂，特别是Nav1.7。该化合物可用于治疗可通过钠通道抑制治疗的疾病，如疼痛障碍。还提供了含有本发明化合物的制药组合物。

  公开号：

  US20160137636A1

文献信息

• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HEPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2003099274A1

  公开（公告）日：2003-12-04

  Hepatitis C virus inhibitors are disclosed having the general formula:(I) wherein R1, R2, R3, R', B, Y and X are described in the description. Compositions comprising the compounds and methods for using the compounds toinhibit HCV are also disclosed.

  丙型肝炎病毒抑制剂公开了具有以下通式：其中R1、R2、R3、R'、B、Y和X在描述中有所描述。还公开了包含该化合物的组合物以及使用该化合物抑制HCV的方法。
• Hepatitis C Virus Inhibitors
  申请人：Bachand Carol

  公开号：US20090233925A1

  公开（公告）日：2009-09-17

  The present disclosure relates to compounds, compositions and methods for the treatment of hepatitis C virus (HCV) infection. Also disclosed are pharmaceutical compositions containing such compounds and methods for using these compounds in the treatment of HCV infection.

  本公开涉及化合物、组合物和治疗丙型肝炎病毒（HCV）感染的方法。还公开了含有这些化合物的药物组合物以及在治疗HCV感染中使用这些化合物的方法。
• [EN] PYRAZOLE DERIVATIVES WHICH INHIBIT LEUKOTRIENE PRODUCTION<br/>[FR] DÉRIVÉS DE PYRAZOLE INHIBANT LA PRODUCTION DE LEUCOTRIÈNE
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2014014874A1

  公开（公告）日：2014-01-23

  The present invention relates to compounds of formula (I): or a pharmaceutically acceptable salt thereof, wherein A1, A2, L1 and B are as defined herein. The compounds of formula (I) are useful as inhibitors of leukotriene A4 hydrolase (LTA4H) and treating LTA4H related disorders. The present invention also relates to pharmaceutical compositions comprising the compounds of formula (I), methods of using these compounds in the treatment of various diseases and disorders, and processes for preparing these compounds.

  本发明涉及以下式（I）的化合物或其药学上可接受的盐，其中A1、A2、L1和B如本文所定义。式（I）的化合物可用作白三烯A4水解酶（LTA4H）的抑制剂，并用于治疗与LTA4H相关的疾病。本发明还涉及包含式（I）的化合物的药物组合物，使用这些化合物治疗各种疾病和疾病的方法，以及制备这些化合物的方法。
• RHO-ASSOCIATED PROTEIN KINASE INHIBITOR, PHARMACEUTICAL COMPOSITION COMPRISING SAME, AND USE THEREOF
  申请人：BEIJING TIDE PHARMACEUTICAL CO., LTD.

  公开号：US20220002266A1

  公开（公告）日：2022-01-06

  A Rho-associated protein kinase (ROCK) inhibitor represented by formula (I), a pharmaceutical composition comprising same, and a use thereof for preventing or treating ROCK-mediated diseases.

  一个由公式(I)表示的Rho相关蛋白激酶(ROCK)抑制剂，包含该抑制剂的药物组合物，以及用于预防或治疗ROCK介导的疾病的应用。
• [EN] ISOQUINILINE AND NAPTHALENE-SUBSTITUTED COMPOUNDS AS MGLUR4 ALLOSTERIC POTENTIATORS, COMPOUNDS, AND METHODS OF TREATING NEUROLOGICAL DYSFUNCTION<br/>[FR] COMPOSÉS À SUBSTITUTION ISOQUINILINE AND NAPTHALENE UTILES EN TANT QUE POTENTIALISATEURS ALLOSTÉRIQUES DE MGLUR4, COMPOSÉS, ET MÉTHODES DE TRAITEMENT DE TROUBLES NEUROLOGIQUES
  申请人：UNIV VANDERBILT

  公开号：WO2016123627A1

  公开（公告）日：2016-08-04

  Compounds which are useful as allosteric potentiators/positive allosteric modulators of the metabotropic glutamate receptor subtype 4 (mGluR4); pharmaceutical compositions comprising the compounds; and methods of using the compounds, for example, in treating neurological and psychiatric disorders or other disease state associated with glutamate dysfunction.

  翻译结果为：对代谢性谷氨酸受体4型（mGluR4）具有激动作用/正向变构调节作用的化合物；包含这些化合物的药物组合物；以及使用这些化合物的方法，例如，用于治疗与谷氨酸功能障碍相关的神经和精神障碍或其他疾病状态。