5-吡啶-2-基-4,5-二氢-1,3,4-噻二唑-2-硫醇 | 5757-43-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 5-吡啶-2-基-4,5-二氢-1,3,4-噻二唑-2-硫醇
• 英文名称: 5-Pyridin-2-YL-4,5-dihydro-1,3,4-thiadiazole-2-thiol
• 英文别名: 5-pyridin-2-yl-1,3,4-thiadiazolidine-2-thione
• CAS: 5757-43-7
• 化学式: C₇H₇N₃S₂
• mdl: MFCD01934862
• 分子量: 197.285
• InChiKey: RPEZNEWKKCQFAN-UHFFFAOYSA-N

物化性质

• 熔点：
  114 °C
• 沸点：
  342.1±52.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  12
• 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：
  94.3
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38

SDS

Name:	5-Pyridin-2-yl-4 5-dihydro-1 3 4-thiadiazole-2-thiol 97% Material Safety Data Sheet
Synonym:
CAS:	5757-43-7

Section 1 - Chemical Product MSDS Name:5-Pyridin-2-yl-4 5-dihydro-1 3 4-thiadiazole-2-thiol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
5757-43-7	5-Pyridin-2-yl-4,5-dihydro-1,3,4-thiad	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# 5757-43-7: 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: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 114 - 116 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: C7H7N3S2
Molecular Weight: 197

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents, bases, amines.
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# 5757-43-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Pyridin-2-yl-4,5-dihydro-1,3,4-thiadiazole-2-thiol - 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# 5757-43-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5757-43-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5757-43-7 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-bromo-N-(3-bromophenyl)acetamide 、 5-吡啶-2-基-4,5-二氢-1,3,4-噻二唑-2-硫醇 在 potassium hydroxide 作用下， 以 水 、 丙酮 为溶剂， 反应 1.0h， 以0.36 g的产率得到2-((3-bromophenyl)amino)-2-oxoethyl (E)-2-(pyridin-2-ylmethylene)hydrazine-1-carbodithioate
  参考文献：
  名称：

  2-亚芳基肼基二硫代磺酸盐为胱硫醚γ-裂解酶（CSE）的强效选择性抑制剂

  摘要：

  硫化氢从产生的升-半胱氨酸通过胱硫醚γ-裂合酶（CSE）和胱硫醚β-合酶（CBS）的作用而被发现在一系列生理过程中起着深远的调节作用。越来越多的证据表明，硫化氢生物合成的上调在几种疾病状态下发生，包括类风湿性关节炎，高血压，缺血性损伤和睡眠呼吸障碍。除了是我们了解硫化氢生物学的关键工具外，CSE抑制剂还具有治疗疾病的治疗潜力，其中这种气体递质的水平不断提高。我们描述了一系列新型的强效CSE抑制剂的发现和开发，这些抑制剂显示出比基准抑制剂更高的活性，并且重要的是，与CBS相比，它对CSE具有高选择性。

  DOI：

  10.1021/acsmedchemlett.7b00313
• 作为产物：
  描述：

  吡啶-2-甲醛 在 一水合肼 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 5-吡啶-2-基-4,5-二氢-1,3,4-噻二唑-2-硫醇
  参考文献：
  名称：

  2-亚芳基肼基二硫代磺酸盐为胱硫醚γ-裂解酶（CSE）的强效选择性抑制剂

  摘要：

  硫化氢从产生的升-半胱氨酸通过胱硫醚γ-裂合酶（CSE）和胱硫醚β-合酶（CBS）的作用而被发现在一系列生理过程中起着深远的调节作用。越来越多的证据表明，硫化氢生物合成的上调在几种疾病状态下发生，包括类风湿性关节炎，高血压，缺血性损伤和睡眠呼吸障碍。除了是我们了解硫化氢生物学的关键工具外，CSE抑制剂还具有治疗疾病的治疗潜力，其中这种气体递质的水平不断提高。我们描述了一系列新型的强效CSE抑制剂的发现和开发，这些抑制剂显示出比基准抑制剂更高的活性，并且重要的是，与CBS相比，它对CSE具有高选择性。

  DOI：

  10.1021/acsmedchemlett.7b00313