1,7-二氯异喹啉 | 70810-24-1

• 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: 1,7-二氯异喹啉
• 英文名称: 1,7-dichloroisoquinoline
• CAS: 70810-24-1
• 化学式: C₉H₅Cl₂N
• 分子量: 198.051
• InChiKey: NRBSVPXPMBQUGX-UHFFFAOYSA-N

物化性质

• 熔点：
  138 °C
• 沸点：
  316.0±22.0 °C(Predicted)
• 密度：
  1.407

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 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

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放在室温、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: 1,7-Dichloroisoquinoline
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: 1,7-Dichloroisoquinoline
CAS number: 70810-24-1

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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: C9H5Cl2N
Molecular weight: 198.1

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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.

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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：

  1,7-二氯异喹啉 在 potassium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 6.0h， 生成 7-chloro-1-(piperazin-1-yl)isoquinoline
  参考文献：
  名称：

  虚拟筛选方法和结构活性关系的调查，以发现针对革兰氏阳性和革兰氏阴性病原体的新型细菌拓扑异构酶抑制剂。

  摘要：

  细菌耐药性迅速增加，需要紧急鉴定对多种药物耐药的病原体有效的新型抗菌药物。新型细菌拓扑异构酶抑制剂（NBTI）为研究经过充分验证的DNA促旋酶和拓扑异构酶IV靶标提供了一种新策略，同时防止了交叉耐药性问题。在此基础上，从虚拟筛选活动和随后的X射线研究指导的基于结构的命中优化开始，鉴定出一类新型的哌嗪样NBTI，它们对金黄色葡萄球菌和大肠杆菌DNA促旋酶和拓扑异构酶IV具有出色的酶促活性。值得注意的是，化合物（±）-33，（±）-35和（±）-36具有有效且平衡的多靶标酶学特征，对选定的革兰氏阳性和革兰氏阴性病原体表现出优异的功效，以及与临床相关的耐药菌株。总体而言，由于广谱抗菌活性和良好的体外安全性，本文所述的新NBTI化学型可作为开发针对严重感染的新疗法的基础。

  DOI：

  10.1021/acs.jmedchem.9b00394
• 作为产物：
  描述：

  7-chloroisoquinoline 2-oxide 在 氯化亚砜 、 N,N-二甲基甲酰胺 、 对甲苯磺酰氯 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 3.0h， 生成 1,7-二氯异喹啉
  参考文献：
  名称：

  [EN] GLYCOLATE OXIDASE INHIBITORS FOR THE TREATMENT OF DISEASE
  [FR] INHIBITEURS DE GLYCOLATE OXYDASE POUR LE TRAITEMENT D'UNE MALADIE

  摘要：

  本文描述了化合物、制备这种化合物的方法、含有这种化合物的药物组合物和药物，以及使用这种化合物治疗或预防与甘氧酸代谢缺陷相关的疾病或紊乱的方法，例如与甘氧酸氧化酶（GO）或草酸代谢变化相关的疾病或紊乱。这些疾病或紊乱包括与产生过多草酸相关的甘氧酸代谢紊乱，例如原发性高草酸尿症。

  公开号：

  WO2020257487A1

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。
• [EN] ANTIBACTERIAL COMPOUNDS HAVING BROAD SPECTRUM OF ACTIVITY<br/>[FR] COMPOSÉS ANTIBACTÉRIENS À LARGE SPECTRE D'ACTIVITÉ
  申请人：ACRAF

  公开号：WO2016096686A1

  公开（公告）日：2016-06-23

  The present invention relates to novel antibacterial compounds, pharmaceutical compositions containing them and their use as antimicrobials.

  本发明涉及新型抗菌化合物，含有它们的药物组合物以及它们作为抗微生物药物的用途。
• Hepatitis C Virus Inhibitors
  申请人：Bachand Carol

  公开号：US20090202483A1

  公开（公告）日：2009-08-13

  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。
• Design and Synthesis of Piperazinylpyridine Derivatives as Novel 5-HT1A Agonists/5-HT3 Antagonists for the Treatment of Irritable Bowel Syndrome (IBS)
  作者：Akira Asagarasu、Teruaki Matsui、Hiroyuki Hayashi、Satoru Tamaoki、Yukinao Yamauchi、Michitaka Sato

  DOI：10.1248/cpb.57.34

  日期：——

  We have prepared a series of piperazinylpyridine derivatives for the treatment of irritable bowel syndrome (IBS). These compounds, which were designed by pharmacophore analysis, bind to both serotonin subtype 1A (5-HT1A) and subtype 3 (5-HT3) receptors. The nitrogen atom of the isoquinoline, a methoxy group and piperazine were essential to the pharmacophore for binding to these receptors. We also synthesized furo- and thienopyridine derivatives according to structure–activity relationship analyses. Compound 17c (TZB-20810) had high affinities to these receptors and exhibited 5-HT1A agonistic activity and 5-HT3 antagonistic activity concurrently, and is a promising drug for further development in the treatment of IBS.

  我们已准备了一系列哌嗪吡啶衍生物用于治疗肠易激综合征（IBS）。这些化合物通过药效团分析设计，能够同时与血清素亚型1A（5-HT1A）和亚型3（5-HT3）受体结合。异喹啉的氮原子、一个甲氧基和哌嗪是与这些受体结合的药效团的重要组成部分。我们还根据结构-活性关系分析合成了呋喃和噻吡啶衍生物。化合物17c（TZB-20810）对这些受体具有很高的亲和力，同时展现出5-HT1A激动剂活性和5-HT3拮抗剂活性，是治疗IBS方面具有进一步开发潜力的有前景药物。
• [EN] ISOQUINOLINE COMPOUNDS, METHODS FOR THEIR PREPARATION, AND THERAPEUTIC USES THEREOF IN CONDITIONS ASSOCIATED WITH THE ALTERATION OF THE ACTIVITY OF BETA GALACTOSIDASE<br/>[FR] COMPOSÉS D'ISOQUINOLÉINE, LEURS MÉTHODES DE PRÉPARATION ET LEURS UTILISATIONS THÉRAPEUTIQUES DANS DES MALADIES ASSOCIÉES À L'ALTÉRATION DE L'ACTIVITÉ DE LA BÊTA GALACTOSIDASE
  申请人：MINORYX THERAPEUTICS S L

  公开号：WO2018122746A1

  公开（公告）日：2018-07-05

  The application is directed to compounds of formula (I) : (I), and formula (IA): (IA) and their salts and solvates, wherein R1, R2, R3, R4, R5, n, A1, A2, A3, and Y are as set forth in the specification, as well as to a method for their preparation, pharmaceutical compositions comprising the same, and use thereof for the treatment and/or prevention of conditions associated with the alteration of the activity of β-galactosidase, specially galactosidase beta- 1 or GLB 1, including GM 1 gangliosidoses and Morquio syndrome, type B.

  该申请涉及以下式(I)：(I)和式(IA)：(IA)及其盐和溶剂合物，其中R1、R2、R3、R4、R5、n、A1、A2、A3和Y如规范中所述，以及它们的制备方法，包括相同的药物组合物，以及用于治疗和/或预防与β-半乳糖苷酶活性改变相关的疾病的用途，特别是β-半乳糖苷酶或GLB 1的活性改变，包括GM 1 神经节苷脂病和莫基奥综合症B型。

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