1,3,4-噻二唑-2-甲基胺 | 389630-98-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1,3,4-噻二唑-2-甲基胺
• 中文别名: (1,3,4-噻二唑-2-基)甲胺；1,3,4-噻二唑-2-基甲胺
• 英文名称: C-[1,3,4]thiadiazol-2-yl-methylamine
• 英文别名: (1,3,4-Thiadiazol-2-yl)methanamine；1,3,4-thiadiazol-2-ylmethanamine
• CAS: 389630-98-2
• 化学式: C₃H₅N₃S
• mdl: MFCD05664664
• 分子量: 115.159
• InChiKey: MGOALIGCJKNQBC-UHFFFAOYSA-N

物化性质

• 沸点：
  236.6±42.0 °C(Predicted)
• 密度：
  1.349±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  7
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  80
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  C
• 安全说明：
  S26,S36/37/39,S45
• 危险类别码：
  R20/21/22,R34

SDS

Name:	1 3 4-Thiadiazol-2-ylmethylamine 97% Material Safety Data Sheet
Synonym:
CAS:	389630-98-2

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

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
389630-98-2	1,3,4-Thiadiazol-2-ylmethylamine	97%	unlisted

Hazard Symbols: C
Risk Phrases: 20/21/22 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed. Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Harmful if absorbed through the skin. Causes skin burns.
Ingestion:
Harmful if swallowed. Causes gastrointestinal tract burns.
Inhalation:
Harmful if inhaled. 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# 389630-98-2: 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: C3H5N3S
Molecular Weight: 115.16

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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, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 389630-98-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3,4-Thiadiazol-2-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 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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# 389630-98-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 389630-98-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 389630-98-2 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：

  香豆灵酸甲酯 、 1,3,4-噻二唑-2-甲基胺 生成 6-oxo-1-[1,3,4]thiadiazol-2-ylmethyl-1,6-dihydro-pyridine-3-carboxylic acid
  参考文献：
  名称：

  2-吡啶酮：1-（杂环）-1,2-二氢-2-氧吡啶5-羧酸及其衍生物

  摘要：

  已合成了一系列的衍生物，包括1-（杂环）-1，2-，二氢-2-氧吡啶并-5-羧酸的酯，酰胺和取代的酰胺。1-（杂环）部分已以吡啶，噻唑和噻二唑单元的形式变化。制备化合物是为了评估它们对中枢神经系统的作用。

  DOI：

  10.1002/jps.2600541133

文献信息

• Rational Design of Highly Potent, Selective, and Bioavailable SGK1 Protein Kinase Inhibitors for the Treatment of Osteoarthritis
  作者：Nis Halland、Friedemann Schmidt、Tilo Weiss、Ziyu Li、Jörg Czech、Joachim Saas、Danping Ding-Pfennigdorff、Matthias K. Dreyer、Carsten Strübing、Marc Nazare

  DOI：10.1021/acs.jmedchem.1c01601

  日期：2022.1.27

  high requirements for the drug selectivity, pharmacokinetic, and safety profile. We describe the identification of a highly selective druglike 1H-pyrazolo[3,4-d]pyrimidine SGK1 inhibitor 17a that matches both safety and pharmacokinetic requirements for oral dosing. Rational compound design was facilitated by a novel hSGK1 co-crystal structure, and multiple ligand-based computer models were applied to guide

  丝氨酸/苏氨酸激酶 SGK1 是 β-连环蛋白途径的激活剂，是软骨降解的强大刺激剂，在患病的骨关节炎软骨中被发现在基因组控制下被上调。今天，没有口服疾病缓解治疗可用，并且该适应症中的慢性治疗对药物选择性、药代动力学和安全性提出了很高的要求。我们描述了一种高选择性药物样 1 H-吡唑并[3,4- d ]嘧啶 SGK1 抑制剂17a的鉴定符合口服给药的安全性和药代动力学要求。新的 hSGK1 共晶结构促进了合理的化合物设计，并应用了多个基于配体的计算机模型来指导化合物 ADMET 的化学优化和选择性曲线。选择化合物用于小鼠股骨头软骨外植体模型中的亚慢性机制研究，化合物17a成为药物样 SGK1 抑制剂，具有高度优化的特性，适合口服给药，作为一种新型的、潜在的骨关节炎疾病缓解剂。
• 2-Pyridones: 1-(Heterocyclic)-1,2-dihydro-2-oxopyridine-5-carboxylic Acids and Derivative
  作者：Armand R. Casola、Floyd E. Anderson

  DOI：10.1002/jps.2600541133

  日期：1965.11

  A series of derivatives including esters, amides, and substituted amides of 1-(heterocyclic)-1,2,-dihydro-2-oxopyridine-5-carboxylic acids have been synthesized. The 1-(heterocyclic) moiety has been varied as pyridine, thiazole, and thiadiazole units. The compounds were prepared for an evaluation of their effect upon the central nervous system.

  已合成了一系列的衍生物，包括1-（杂环）-1，2-，二氢-2-氧吡啶并-5-羧酸的酯，酰胺和取代的酰胺。1-（杂环）部分已以吡啶，噻唑和噻二唑单元的形式变化。制备化合物是为了评估它们对中枢神经系统的作用。