苯并恶唑-6-胺 | 82382-52-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 中文名称: 苯并恶唑-6-胺
• 中文别名: 苯并[c][1,2,5]噻二唑-4-基甲胺
• 英文名称: Benzo[c][1,2,5]thiadiazol-4-ylmethanamine
• 英文别名: 2,1,3-benzothiadiazol-4-ylmethanamine
• CAS: 82382-52-3
• 化学式: C₇H₇N₃S
• mdl: MFCD05664668
• 分子量: 165.219
• InChiKey: HMEXAOROCQLCJX-UHFFFAOYSA-N

物化性质

• 沸点：
  291.9±15.0 °C(Predicted)
• 密度：
  1.383±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  80
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

SDS

Name:	2 1 3-Benzothiadiazol-4-ylmethylamine 97% Material Safety Data Sheet
Synonym:
CAS:	82382-52-3

Section 1 - Chemical Product MSDS Name:2 1 3-Benzothiadiazol-4-ylmethylamine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
82382-52-3	2,1,3-Benzothiadiazol-4-ylmethylamine	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 82382-52-3: 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 or liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C7H7N3S
Molecular Weight: 165.22

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 82382-52-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,1,3-Benzothiadiazol-4-ylmethylamine - 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
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.*
Hazard Class: 8
UN Number: 3259
Packing Group: III
IMO
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing Group: III
RID/ADR
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 82382-52-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 82382-52-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 82382-52-3 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：

  苯并恶唑-6-胺 在 碘乙酸 、 氢气 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 32.5h， 生成 N-((2-(1-(3-(trifluoromethyl)phenyl)ethylamino)-1H-benzo[d]imidazol-4-yl)methyl)methanesulfonamide
  参考文献：
  名称：

  缩回：微波辅助通过碘乙酸介导的一锅缩合反应合成三氟取代的2-氨基苯并咪唑衍生物

  摘要：

  微波辅助高效的一锅合成三氟取代的2-氨基苯并咪唑衍生物是使用碘乙酸介导的硫脲的环脱硫反应而合成的。该方法消除了处理预先形成的取代的硫脲的需要，需要更少的反应时间和温度，容易，并且还提供了更高的目标分子产率。

  DOI：

  10.1002/jhet.2841
• 作为产物：
  描述：

  2,3-二氨基甲苯 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 氯化亚砜 、 三乙胺 作用下， 以 1,4-二氧六环 、 吡啶 、 四氯化碳 、 二氯甲烷 为溶剂， 反应 49.5h， 生成 苯并恶唑-6-胺
  参考文献：
  名称：

  缩回：微波辅助通过碘乙酸介导的一锅缩合反应合成三氟取代的2-氨基苯并咪唑衍生物

  摘要：

  微波辅助高效的一锅合成三氟取代的2-氨基苯并咪唑衍生物是使用碘乙酸介导的硫脲的环脱硫反应而合成的。该方法消除了处理预先形成的取代的硫脲的需要，需要更少的反应时间和温度，容易，并且还提供了更高的目标分子产率。

  DOI：

  10.1002/jhet.2841

文献信息

• A Functional Proteomic Strategy to Discover Inhibitors for Uncharacterized Hydrolases
  作者：Weiwei Li、Jacqueline L. Blankman、Benjamin F. Cravatt

  DOI：10.1021/ja073650c

  日期：2007.8.1

  potent and selective inhibitors for uncharacterized serine hydrolases and its application to the brain-enriched enzyme α/β-hydrolase-6. We anticipate that the methods described herein will facilitate the development of selective chemical probes to annotate the metabolic and (patho)physiological functions of many of the uncharacterized serine hydrolases that currently populate eukaryotic and prokaryotic

  水解酶构成自然界中最大和最多样化的蛋白质类别之一，并且在几乎所有生理和病理过程中都发挥着关键作用。哺乳动物丝氨酸水解酶超家族包含大量未表征的成员，其中至少 40-50% 的酶缺乏经过实验验证的内源性底物和产物。将代谢和细胞功能分配给这些酶需要开发药理学工具来选择性地干扰它们的活性。我们在此描述了一种功能蛋白质组学策略，以系统地开发用于未表征的丝氨酸水解酶的有效和选择性抑制剂及其在大脑富集酶 α/β-水解酶-6 中的应用。
• IMIDAZOLE DERIVATIVES AS POTASSIUM CHANNEL INHIBITORS
  申请人：Acesion Pharma ApS

  公开号：EP4245753A1

  公开（公告）日：2023-09-20

  The present invention relates to a compound of the general formula (I). The compounds of formula I are useful for treatment of a cardiac disease, disorder or condition in a mammal.

  本发明涉及一种具有通用式(I)的化合物。具有式(I)的化合物可用于治疗哺乳动物的心脏疾病、紊乱或状况。
• <i>Retracted</i> : Microwave Assisted Synthesis of Trifluoro Substituted 2-Aminobenzimidazole Derivatives <i>via</i> Iodoacetic Acid Mediated One-pot Condensation
  作者：R. Sriram、R. Sapthagiri、L. Ilavarasan、A. Ravi

  DOI：10.1002/jhet.2841

  日期：2017.7

  Microwave‐assisted efficient one‐pot syntheses of trifluoro substituted 2‐aminobenzimidazole derivative were synthesized using iodoacetic acid mediated cyclodesulfurization of thioureas. This method eliminates need to handle preformed substituted thioureas, requires lesser reaction time and temperature, is facile, and also gives higher yields of the target molecules.

  微波辅助高效的一锅合成三氟取代的2-氨基苯并咪唑衍生物是使用碘乙酸介导的硫脲的环脱硫反应而合成的。该方法消除了处理预先形成的取代的硫脲的需要，需要更少的反应时间和温度，容易，并且还提供了更高的目标分子产率。