1-溴异喹啉-3-胺 | 13130-79-5

• 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 - 喹啉及其衍生物
• 中文名称: 1-溴异喹啉-3-胺
• 中文别名: 3-氨基-1-溴异喹啉；1-溴异喹啉胺
• 英文名称: 3-amino-1-bromoisoquinoline
• 英文别名: 1-bromoisoquinolin-3-amine；3-Amino-1-bromisochinolin
• CAS: 13130-79-5
• 化学式: C₉H₇BrN₂
• 分子量: 223.072
• InChiKey: PSQUIUNIVDKHJK-UHFFFAOYSA-N

物化性质

• 熔点：
  144 °C
• 沸点：
  387.8±22.0 °C(Predicted)
• 密度：
  1.649±0.06 g/cm3(Predicted)
• 稳定性/保质期：

  在常温常压下稳定，避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 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：
  38.9
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  常温密闭保存，阴凉通风干燥。

SDS

Name:	1-Bromoisoquinolin-3-amine 97% Material Safety Data Sheet
Synonym:
CAS:	13130-79-5

Section 1 - Chemical Product MSDS Name:1-Bromoisoquinolin-3-amine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13130-79-5	1-Bromoisoquinolin-3-amine	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13130-79-5: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 144 - 146 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H7BrN2
Molecular Weight: 223

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13130-79-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Bromoisoquinolin-3-amine - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 13130-79-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13130-79-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13130-79-5 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-溴异喹啉-3-胺 在 O-tosylhydroxylamine 作用下， 以 二氯甲烷 为溶剂， 以45%的产率得到1-bromo-2,3-diaminoisoquinolinium tosylate
  参考文献：
  名称：

  Linearly fused isoquinolines. 3. Positional effect of substitution on equilibrium of tetrazole-azide systems. Anomalous behavior in trifluoroacetic acid

  摘要：

  DOI：

  10.1021/jo00318a003
• 作为产物：
  描述：

  alpha-氰基-邻-苯乙腈 在 氢溴酸 作用下， 以 二氯甲烷 、 水 、 溶剂黄146 为溶剂， 反应 1.0h， 以91%的产率得到1-溴异喹啉-3-胺
  参考文献：
  名称：

  Synthesis and spectroscopic characterization of group 4 post-metallocenes bearing (σ-aryl)-2-phenolate-6-pyridyl and -isoquinolinyl auxiliaries

  摘要：

  通过多核NMR（包括[¹H,¹⁹F]-HMBC）实验，已经对X = F的标题络合物进行了表征，确认观察到的¹⁹F–¹H（和–¹³C）耦合发生在C–H⋯F–C相互作用的化学连接中，并已对它们在乙烯聚合中的催化效率进行了研究。

  DOI：

  10.1039/c5dt02497h

文献信息

• [EN] SULFONAMIDE COMPOUNDS HAVING TRPM8 ANTAGONISTIC ACTIVITY<br/>[FR] COMPOSÉS SULFONAMIDES AYANT UNE ACTIVITÉ D'ANTAGONISTE DE TRPM8
  申请人：MITSUBISHI TANABE PHARMA CORP

  公开号：WO2012124825A1

  公开（公告）日：2012-09-20

  Sulfonamide compounds having TRPM8 antagonistic activity are provided. A sulfonamide compound of formula (I) or a pharmaceutically acceptable salt thereof, or a prodrug thereof: (I) wherein Ring A is bicyclic aromatic heterocycle comprised of (a) pyridine is condensed with benzene; or (b) pyridine is condensed with monocyclic aromatic heterocycle, and Ring A binds to a sulfonylamino moiety on a carbon atom adjacent to a nitrogen atom of the pyridine ring constituting Ring A, Ring B is (a) monocyclic or bicyclic aromatic hydrocarbon; (b) monocyclic or bicyclic alicyclic hydrocarbon; (c) monocyclic or bicyclic aromatic heterocycle; or (d) monocyclic or bicyclic non-aromatic heterocycle, Ring C is (a) benzene; or (b) monocyclic aromatic heterocycle, and other symbols are the same as defined in the specification.

  提供具有TRPM8拮抗活性的磺胺类化合物。公式（I）的磺胺类化合物或其药学上可接受的盐，或其前药：（I）其中环A是由（a）吡啶与苯环融合；或（b）吡啶与单环芳香杂环融合而成的双环芳香杂环，环A与构成环A的吡啶环上的氮原子相邻的碳原子上的磺酰氨基团结合，环B是（a）单环或双环芳香烃；（b）单环或双环脂环烃；（c）单环或双环芳香杂环；或（d）单环或双环非芳香杂环，环C是（a）苯环；或（b）单环芳香杂环，其他符号与规范中定义的相同。
• [EN] COMPOUNDS FOR INHIBITION OF ALPHA 4 BETA 7 INTEGRIN<br/>[FR] COMPOSÉS POUR L'INHIBITION DE L'INTÉGRINE ALPHA 4 BÊTA 7
  申请人：GILEAD SCIENCES INC

  公开号：WO2020092383A1

  公开（公告）日：2020-05-07

  The present disclosure provides a compound of Formula (I): or a pharmaceutically acceptable salt thereof as described herein. The present disclosure also provides pharmaceutical compositions comprising a compound of Formula (I), processes for preparing compounds of Formula (I), and therapeutic methods for treating inflammatory disease.

  本公开提供一种如下式（I）的化合物或其药用可接受的盐。本公开还提供包括如下式（I）化合物的药物组合物，制备如下式（I）化合物的方法，以及治疗炎症性疾病的治疗方法。
• Hepatitis C Virus Inhibitors
  申请人：Belema Makonen

  公开号：US20100080772A1

  公开（公告）日：2010-04-01

  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使用这些化合物治疗HCV感染的方法。
• [EN] HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010138488A1

  公开（公告）日：2010-12-02

  This disclosure concerns novel compounds of Formula (I) as defined in the specification and compositions comprising such novel compounds. These compounds are useful antiviral agents, especially in inhibiting the function of the NS5A protein encoded by Hepatitis C virus (HCV). Thus, the disclosure also concerns a method of treating HCV related diseases or conditions by use of these novel compounds or a composition comprising such novel compounds.

  本公开涉及规范中定义的Formula (I)的新化合物以及包含这些新化合物的组合物。这些化合物是有用的抗病毒剂，特别是在抑制由丙型肝炎病毒（HCV）编码的NS5A蛋白的功能方面。因此，本公开还涉及通过使用这些新化合物或包含这些新化合物的组合物来治疗HCV相关疾病或症状的方法。
• [EN] BI-1H-BENZIMIDAZOLES AS HEPATITIS C VIRUS INHIBITORS<br/>[FR] INHIBITEURS DU VIRUS DE L'HÉPATITE C
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2010017401A1

  公开（公告）日：2010-02-11

  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。

表征谱图