5-溴-3-氯异喹啉 | 1029720-67-9

• 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: 5-溴-3-氯异喹啉
• 英文名称: 5-bromo-3-chloroisoquinoline
• CAS: 1029720-67-9
• 化学式: C₉H₅BrClN
• 分子量: 242.502
• InChiKey: WSNRPWWRYCNOJB-UHFFFAOYSA-N

物化性质

• 沸点：
  349.5±22.0 °C(Predicted)
• 密度：
  1.673±0.06 g/cm3(Predicted)

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

• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-3-chloroisoquinoline
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: 5-Bromo-3-chloroisoquinoline
CAS number: 1029720-67-9

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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: C9H5BrClN
Molecular weight: 242.5

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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 chloride, hydrogen bromide.

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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：

  5-溴-3-氯异喹啉 在 tris-(dibenzylideneacetone)dipalladium(0) 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 三乙酰氧基硼氢化钠 、 sodium carbonate 、 caesium carbonate 、 溶剂黄146 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 三氟乙酸 作用下， 以 甲醇 、 乙二醇二甲醚 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 21.0h， 生成 (3-methoxy-4-((5-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)isoquinolin-3-yl)amino)phenyl)(3-methoxyazetidin-1-yl)methanone
  参考文献：
  名称：

  [EN] INHIBITOR COMPOUNDS
  [FR] COMPOSÉS INHIBITEURS

  摘要：

  本发明涉及式(I)的化合物，其中R、R、Ar、W、X和Z均如本文所定义。本发明的化合物已知可以通过直接或间接地与Mps1激酶本身相互作用来抑制单丝粒体1（Mps1，也称为TTK）激酶的纺锤体检查点功能。具体而言，本发明涉及将这些化合物用作治疗和/或预防增殖性疾病，如癌症的治疗剂。本发明还涉及制备这些化合物的方法，以及包含它们的药物组合物。

  公开号：

  WO2014037750A1
• 作为产物：
  描述：

  1,3-二氯异喹啉 在 盐酸 、 tin 、 N-溴代丁二酰亚胺(NBS) 、 硫酸 、 溶剂黄146 作用下， 以 乙腈 为溶剂， 反应 90.5h， 生成 5-溴-3-氯异喹啉
  参考文献：
  名称：

  [EN] METHODS OF USE FOR PYRIMIDINES AS FERROPORTIN INHIBITORS
  [FR] MÉTHODES D'UTILISATION DE PYRIMIDINES EN TANT QU'INHIBITEURS DE LA FERROPORTINE

  摘要：

  本文描述的主题是针对化学式(I)的铁蛋白抑制剂化合物及其药用盐，制备这些化合物的方法，包含这些化合物的药物组合物，以及用于预防和/或治疗由于缺乏肝铁蛋白或铁代谢紊乱引起的疾病的方法，特别是铁超载状态，如地中海贫血、镰状细胞病和血色病，以及肾损伤。

  公开号：

  WO2021222483A1

文献信息

• [EN] SUBSTITUTED AROMATIC CARBOXAMIDE AND UREA DERIVATIVES AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DÉRIVÉS DE CARBOXAMIDE AROMATIQUE ET D'URÉE SUBSTITUÉS EN TANT QUE LIGANDS DU RÉCEPTEUR VANILLOÏDE
  申请人：GRUENENTHAL GMBH

  公开号：WO2010127855A1

  公开（公告）日：2010-11-11

  The invention relates to substituted aromatic carboxamide and urea derivatives, to processes for the preparation thereof, to pharmaceutical compositions containing these compounds and also to the use of these compounds for preparing pharmaceutical compositions (formula (I)).

  这项发明涉及取代芳香族羧酰胺和脲衍生物，以及其制备方法，含有这些化合物的药物组合物，以及利用这些化合物制备药物组合物的用途（式（I））。
• [EN] THERAPEUTICALLY ACTIVE COMPOSITIONS AND THEIR METHODS OF USE<br/>[FR] COMPOSITIONS THÉRAPEUTIQUEMENT ACTIVES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：AGIOS PHARMACEUTICALS INC

  公开号：WO2012171337A1

  公开（公告）日：2012-12-20

  Provided are compounds with the following structure, formula (I) pharmaceutically acceptable salts thereof, use of those compounds for treating cancer and pharmaceutical compositions comprising those compounds.

  提供具有以下结构、式(I)的化合物，其药学上可接受的盐，以及利用这些化合物治疗癌症的用途和包含这些化合物的药物组合物。
• [EN] CYCLOALKYL PYRIMIDINES AS FERROPORTIN INHIBITORS<br/>[FR] PYRIMIDINES CYCLOALKYLIQUES UTILISÉES EN TANT QU'INHIBITEURS DE LA FERROPORTINE
  申请人：GLOBAL BLOOD THERAPEUTICS INC

  公开号：WO2021222363A1

  公开（公告）日：2021-11-04

  The subject matter described herein is directed to ferroportin inhibitor compounds of Formula I or I' and pharmaceutical salts thereof, methods of preparing the compounds, pharmaceutical compositions comprising the compounds, and methods of administering the compounds for prophylaxis and/or treatment of diseases caused by a lack of hepcidin or iron metabolism disorders, particularly iron overload states, such as thalassemia, sickle cell disease and hemochromatosis, and also kidney injuries.

  本文描述的主题涉及Formula I或I'的铁蛋白抑制剂化合物及其药用盐，制备这些化合物的方法，包含这些化合物的药物组合物，以及用于预防和/或治疗由于缺乏肝铁蛋白或铁代谢紊乱引起的疾病的方法，特别是铁过载状态，如地中海贫血、镰状细胞病和血色病，以及肾脏损伤。
• Rapid Discovery of Pyrido[3,4-<i>d</i>]pyrimidine Inhibitors of Monopolar Spindle Kinase 1 (MPS1) Using a Structure-Based Hybridization Approach
  作者：Paolo Innocenti、Hannah L. Woodward、Savade Solanki、Sébastien Naud、Isaac M. Westwood、Nora Cronin、Angela Hayes、Jennie Roberts、Alan T. Henley、Ross Baker、Amir Faisal、Grace Wing-Yan Mak、Gary Box、Melanie Valenti、Alexis De Haven Brandon、Lisa O’Fee、Harry Saville、Jessica Schmitt、Berry Matijssen、Rosemary Burke、Rob L. M. van Montfort、Florence I. Raynaud、Suzanne A. Eccles、Spiros Linardopoulos、Julian Blagg、Swen Hoelder

  DOI：10.1021/acs.jmedchem.5b01811

  日期：2016.4.28

  chromosomes and centrosomes and are thus more sensitive to MPS1 inhibition than normal cells. We report the discovery and optimization of a series of new pyrido[3,4-d]pyrimidine based inhibitors via a structure-based hybridization approach from our previously reported inhibitor CCT251455 and a modestly potent screening hit. Compounds in this novel series display excellent potency and selectivity for MPS1, which

  单极纺锤体 1 (MPS1) 在细胞从中期到后期的转变中起核心作用，是纺锤体装配检查点的主要组成部分之一。染色体不稳定的癌细胞严重依赖 MPS1 来应对由异常数量的染色体和中心体引起的压力，因此比正常细胞对 MPS1 抑制更敏感。我们报告了一系列新的基于吡啶并[3,4- d ]嘧啶的抑制剂的发现和优化，通过我们先前报道的抑制剂 CCT251455 的基于结构的杂交方法和适度有效的筛选命中。这个新系列中的化合物对 MPS1 显示出优异的效力和选择性，在体内人类肿瘤异种移植模型中转化为生物标志物调节。
• [EN] ISOQUINOLINE COMPOUNDS FOR THE TREATMENT OF HIV<br/>[FR] COMPOSÉS ISOINDOLINE POUR LE TRAITEMENT DU VIH
  申请人：GILEAD SCIENCES INC

  公开号：WO2016105534A1

  公开（公告）日：2016-06-30

  Described herein are compounds of Formula (I) and tautomers and pharmaceutical salts thereof, compositions and formulations containing such compounds, and methods of using and making such compounds.

  本文描述了公式（I）的化合物及其互变异构体和药物盐，含有这些化合物的组合物和配方以及使用和制备这些化合物的方法。