5-(1,4-二氮杂-1-在)-3-苯基-1,2,4-噻二唑 | 306934-71-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 5-(1,4-二氮杂-1-在)-3-苯基-1,2,4-噻二唑
• 英文名称: 5-(1,4-Diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole
• CAS: 306934-71-4
• 化学式: C₁₃H₁₆N₄S
• mdl: MFCD00729015
• 分子量: 260.363
• InChiKey: IENGAZSTLAONAR-UHFFFAOYSA-N

物化性质

• 熔点：
  79-81

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  69.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R34
• 海关编码：
  2934999090

SDS

Name:	5-(1 4-Diazepan-1-yl)-3-phenyl-1 2 4-thiadiazole 97% Material Safety Data Sheet
Synonym:	1-[3-Phenyl-(1,2,4-thiadiazol-5-yl)]homopiperazin
CAS:	306934-71-4

Section 1 - Chemical Product MSDS Name:5-(1 4-Diazepan-1-yl)-3-phenyl-1 2 4-thiadiazole 97% Material Safety Data Sheet
Synonym:1-[3-Phenyl-(1,2,4-thiadiazol-5-yl)]homopiperazin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
306934-71-4	5-(1,4-Diazepan-1-yl)-3-phenyl-1,2,4-t	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.Air sensitive.
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:
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. Store under nitrogen.

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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# 306934-71-4: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 79 - 81 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: C13H16N4S
Molecular Weight: 260

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 306934-71-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(1,4-Diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole - 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# 306934-71-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 306934-71-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 306934-71-4 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：

  2,5-dioxopyrrolidin-1-yl phenyl carbonate 、 5-(1,4-二氮杂-1-在)-3-苯基-1,2,4-噻二唑 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 phenyl 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
  参考文献：
  名称：

  发现未表征水解酶抑制剂的功能蛋白质组学策略

  摘要：

  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。

  DOI：

  10.1021/ja073650c
• 作为产物：
  描述：

  1,4-二氮杂环庚烷-1-甲酸叔丁酯 在 盐酸 、 sodium hexamethyldisilazane 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 18.0h， 生成 5-(1,4-二氮杂-1-在)-3-苯基-1,2,4-噻二唑
  参考文献：
  名称：

  Aryl 1,4-diazepane compounds as potent and selective CB2 agonists: Optimization of drug-like properties and target independent parameters

  摘要：

  A high throughput screening campaign identified aryl 1,4-diazepane compounds as potent and selective cannabinoid receptor 2 agonists as compared to cannabinoid receptor 1. This class of compounds suffered from poor drug-like parameters as well as low microsomal stability and poor solubility. Structure-activity relationships are described with a focus on improving the drug-like parameters resulting in compounds with improved solubility and permeability. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.068

文献信息

• Compounds for Inhibiting Beta-Amyloid Production
  申请人：Mullan Michael J.

  公开号：US20090017112A1

  公开（公告）日：2009-01-15

  Provided are compounds useful for treating diseases associated with a cerebral accumulation of Alzheimer's amyloid, such as Alzheimer's disease. Also provided are methods of treating or reducing the risk of developing β-amyloid production, β-amyloid deposition, β-amyloid neurotoxicity (including abnormal hyperphosphorylation of tau) and microgliosis associated with cerebral accumulation of Alzheimer's amyloid by administering therapeutically effective amounts of the compounds. Further provided are methods for diagnosing diseases associated with cerebral accumulation of Alzheimer's amyloid in animals or humans by administering diagnostically effective amounts of the compounds.

  提供了一些化合物，用于治疗与阿尔茨海默β淀粉样物质在脑中沉积相关的疾病，例如阿尔茨海默病。还提供了一些方法，通过给予治疗有效量的这些化合物，来治疗或减少β淀粉样物质的产生、β淀粉样物质的沉积、β淀粉样物质的神经毒性（包括tau异常的过度磷酸化）和与阿尔茨海默β淀粉样物质在脑中沉积相关的微胶质细胞增生。此外，还提供了一些方法，通过给予诊断有效量的这些化合物，在动物或人类身上诊断与阿尔茨海默β淀粉样物质在脑中沉积相关的疾病。
• THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURO DEGENERATIVE DISEASES
  申请人：NV Remynd

  公开号：EP1981504A2

  公开（公告）日：2008-10-22
• THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURO-DEGENERATIVE DISEASES
  申请人：NV Remynd

  公开号：EP2094677A1

  公开（公告）日：2009-09-02
• THIADIAZOLE DERIVATIVES FOR THE TREATMENT OF NEURODEGENERATIVE DISEASES
  申请人：GRIFFIOEN Gerard

  公开号：US20090054410A1

  公开（公告）日：2009-02-26

  This invention provides specifically substituted 1,2,4-thiadiazole derivatives for use in the treatment of an α-synucleopathy such as Parkinson's disease, diffuse Lewy body disease, traumatic brain injury, amyotrophic lateral sclerosis, Niemann-Pick disease, Hallervorden-Spatz syndrome, Down syndrome, neuroaxonal dystrophy, multiple system atrophy and Alzheimer's disease. This invention also provides various methods for producing such substituted 1,2,4-thiadiazole derivatives.
• US7960556B2
  申请人：——

  公开号：US7960556B2

  公开（公告）日：2011-06-14