4-氨基-3,5-二甲基-1,2,4-三唑 | 3530-15-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-氨基-3,5-二甲基-1,2,4-三唑
• 中文别名: 3,5-二甲基-4H-1,2,4-噻唑-4-胺；4-氨基-3,5-二甲基-4H-1,2,4-三嗪
• 英文名称: 3,5-dimethyl-4H-1,2,4-triazol-4-amine
• 英文别名: 3,5-dimethyl-1,2,4-triazol-4-amine
• CAS: 3530-15-2
• 化学式: C₄H₈N₄
• mdl: MFCD00051647
• 分子量: 112.134
• InChiKey: MIIKMZAVLKMOFM-UHFFFAOYSA-N

物化性质

• 熔点：
  196-199°C
• 沸点：
  300.7±25.0 °C(Predicted)
• 密度：
  1.34±0.1 g/cm3(Predicted)
• 溶解度：
  10.5 [ug/mL]
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  56.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 储存条件：
  常温、避光、通风干燥处，密封保存。

SDS

Name:	3 5-Dimethyl-4H-1 2 4-triazol-4-amine 97% Material Safety Data Sheet
Synonym:
CAS:	3530-15-2

Section 1 - Chemical Product MSDS Name:3 5-Dimethyl-4H-1 2 4-triazol-4-amine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3530-15-2	3,5-Dimethyl-4H-1,2,4-triazol-4-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# 3530-15-2: 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
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 196 - 198 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: C4H8N4
Molecular Weight: 112

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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, acid chlorides.
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# 3530-15-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,5-Dimethyl-4H-1,2,4-triazol-4-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# 3530-15-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3530-15-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3530-15-2 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：

  4-氨基-3,5-二甲基-1,2,4-三唑 在 盐酸 、 2,4-二硝基苯基羟胺 作用下， 生成 1,4-Diamino-3,5-dimethyl-4H-[1,2,4]triazol-1-ium; chloride
  参考文献：
  名称：

  Synthesis of 1-Amino-1H-1,2,4-triazoles

  摘要：

  描述了一种从3,5-二烷基-4-氨基-4H-1,2,4-三嗪合成3,5-二烷基-1-氨基-1H-1,2,4-三嗪的一般过程，使用3,5-二烷基-1,4-二氨基-1,2,4-三嗪盐作为中间体。通过这种方法无法获得母体化合物1-氨基-1H-1,2,4-三嗪，但可以通过对1,2,4-三嗪离子进行电亲核单氨化反应来制备。

  DOI：

  10.1055/s-1989-27219
• 作为产物：
  描述：

  羟肟基乙酰氯 在 乙醇 、 肼 作用下， 生成 4-氨基-3,5-二甲基-1,2,4-三唑
  参考文献：
  名称：

  Wieland, Chemische Berichte, 1907, vol. 40, p. 1678

  摘要：

  DOI：

文献信息

• Synthesis of cephalosporins with substituted thiadiazoles directly attached to the C3-position. I. Synthesis of 3-(5-substituted-1,3,4-thiadiazol-2-yl)ceph-3-em derivatives.
  作者：TOHRU SUGAWARA、HIROTOMO MASUYA、TAISUKE MATSUO、TAKUICHI MIKI

  DOI：10.1248/cpb.28.2116

  日期：——

  3-(5-Substituted-1, 3, 4-thiadiazol-2-yl) ceph-3-em derivatives were prepared by oxidative ring closure with 2, 3-dichloro-5, 6-dicyanobenzoquinone directly or after acetylation of 3-thiocarbonylhydrazones, which were obtained from the reaction of 3-formylceph-3-ems and thiocarbonylhydrazines. The antibacterial activity of 7-thienylacetamido-3-(5-substituted-1, 3, 4-thiadiazol-2-yl) ceph-3-em derivatives (4) against gram-positive organisms was similar to that of cephalothin (CET), while the activity against gram-negative organisms was superior to that of CET. A similar oxidative ring closure reaction with other thiocarbonylhydrazones is also discussed.

  通过氧化环合反应，以2,3-二氯-5,6-二氰基苯醌直接或先经乙酰化3-硫羰基腙制得了3-(5-取代-1,3,4-噻二唑-2-基)头孢-3-烯衍生物。这些3-硫羰基腙是从3-醛基头孢-3-烯和硫羰基酰肼反应得到的。7-噻吩基乙酰胺基-3-(5-取代-1,3,4-噻二唑-2-基)头孢-3-烯衍生物(4)对革兰氏阳性菌的抗菌活性与头孢噻吩(CET)相似，而对革兰氏阴性菌的活性则优于CET。还讨论了与其他硫羰基腙的类似氧化环合反应。
• 1-Acyltriazoles as antiinflammatory agents
  作者：Peter C. Wade、B. Richard Vogt、Thomas P. Kissick、Ligaya M. Simpkins、Douglas M. Palmer、Robert C. Millonig

  DOI：10.1021/jm00345a021

  日期：1982.3

  synthesized and evaluated for antiinflammatory activity using the mouse active Arthus (MAA) reaction as the test system. Modification of the acyl group, 4-phenyl substituent, and alkyl group led to the selection of the most active member of this series, 1-acetyl-3-(4-chlorophenyl)-5-methyl-1,2,4-triazole (3c), for further evaluation as a novel nonacidic antiinflammatory agent.

  合成某些1-酰基-3-苯基-5-烷基三唑，并使用小鼠活性Arthus（MAA）反应作为测试系统评估其抗炎活性。酰基，4-苯基取代基和烷基的修饰导致选择了该系列中活性最高的成员，即1-乙酰基-3-（4-氯苯基）-5-甲基-1,2,4-三唑（3c），作为新的非酸性抗炎药作进一步评估。
• Hydrogen-Deuterium Exchange Reactions of Aromatic Compounds and Heterocycles by NaBD₄-Activated Rhodium, Platinum and Palladium Catalysts
  作者：Volker Derdau、Jens Atzrodt、Jochen Zimmermann、Carsten Kroll、Francois Brückner

  DOI：10.1002/chem.200901107

  日期：2009.10.12

  hydrogen–deuterium (H/D) exchange reactions of aminobenzoic acids catalysed by NaBD4‐activated Pd/C or RhCl3 with D2O as the deuterium source. We also investigated different NaBD4‐activated metal catalysts (including Pd/C, RhCl3 and Pt/C) under microwave conditions for an efficient H/D exchange of aromatic and heterocyclic compounds. Even higher deuterium incorporations were obtained for Pd/C and Pt/C catalyst mixtures

  比较了传统的热条件和微波条件对NaBD 4活化的Pd / C或RhCl 3以D 2 O为氘源催化的氨基苯甲酸的氢-氘（H / D）交换反应。我们还研究了在微波条件下不同的NaBD 4活化金属催化剂（包括Pd / C，RhCl 3和Pt / C），以实现芳香族和杂环化合物的有效H / D交换。由于先前观察到的协同作用，Pd / C和Pt / C催化剂混合物的氘掺入量甚至更高。最后，我们将这些优化条件应用于几种药物活性化合物的MS标准品的一步合成。
• Bis(trifluoromethyl)mercury(II) Complexes with Purine and 3, 5-Dimethyl-4?-amino-triazole as Ligands, [Hg(CF3)2(Pur)]4 and [Hg(CF3)2(Dat)]2Bis(trifluormethyl)quecksilber(II)-Komplexe mit Purin und 3, 5-Dimethyl-4?-amino-triazol als Liganden: [Hg(CF3)2(Pur)]4 and [Hg(CF3)2(Dat)]2
  作者：Peter Nockemann、Frank Schulz、Dieter Naumann、Gerd Meyer

  DOI：10.1002/zaac.200400376

  日期：2005.3

  bridged by slightly bent Hg(CF3)2 molecules forming a cage with the CF3 ligands surrounding this cage. The two modifications of [Hg(Dat)(CF3)2]2 (I: 170 K, triclinic, P-1, Z = 2, a = 814.9(2), b = 845.4(2), c = 968.4(3) pm, α = 106.55(2)°, β = 103.41(2)°, γ = 110.79(2)°, Rall = 0.1189; II: monoclinic, P21/c, Z = 8, a = 879.8(2), b = 1731.0(3), c = 1593.9(3) pm, β = 106.89(2)°, Rall= 0.1199) both contain

  [Hg(CF3)2(Pur)]4 和 [Hg(CF3)2(Dat)]2 的无色单晶从各自组分嘌呤的水溶液和醚溶液中获得，(咪唑并[4,5-d]嘧啶, Pur), 3, 5-dimethyl-4'-amino-triazole (Dat) 和双(三氟甲基)汞 (II), Hg(CF3)2。[Hg(CF3)2(Pur)]4 以四方晶系 (P-4, Z = 8, a = 1486.8(2), c = 1026.2(1) pm, Rall = 0.0657) 结晶，四聚体分子由四个组成嘌呤分子由略微弯曲的 Hg(CF3)2 分子桥接，形成一个笼子，CF3 配体围绕这个笼子。[Hg(Dat)(CF3)2]2 (I: 170 K, trilinic, P-1, Z = 2, a = 814.9(2), b = 845.4(2), c = 968.4(3) ) pm, α = 106.55(2)°, β
• Syntheses, Structures, and Magnetic Properties of Unusual Nonlinear Polynuclear Copper(II) Complexes Containing Derivatives of 1,2,4-Triazole and Pivalate Ligands
  作者：Jian-Hao Zhou、Ru-Mei Cheng、You Song、Yi-Zhi Li、Zhi Yu、Xue-Tai Chen、Zi-Ling Xue、Xiao-Zeng You

  DOI：10.1021/ic050475x

  日期：2005.10.1

  compounds containing a [Cu(4)(mu(3)-O)(2)] or [Cu(4)(mu(3)-OH)(2)] core with Cu---Cu edges spanned by bridging 1,2,4-triazole or pivalate ligands. 4b is a dinuclear compound with one admtrz and one water bridge, and it is the first dinuclear Cu(II) triazole complex with one bridging water molecule. 1 is one of few reported triangular Cu(II) complexes with derivatives of 1,2,4-triazole, while 2, 3, and 4a

  新型多核铜（II）配合物，包含1,2,4-三唑和新戊酸酯配体[[Cu（3）（mu（3）-OH）（mu-adetrz）（2）（piv）（5）（H） （2）O）]。6.5H（2）O（1）（adetrz = 4-氨基-3,5-二乙基-1,2,4-三唑，piv =新戊酸酯），[Cu（4）（mu（ 3）-OH）（2）（mu-atrz）（2）（mu-piv）（4）（piv）（2）]。2MeOH.H（2）O（2）（atrz = 4-amino-1 ，2,4-三唑），[Cu（4）（mu（3）-OH）（2）（mu-tbtrz）（2）（mu-piv）（2）（piv）（4）]。4H（ 2）O（3）（tbtrz = 4-叔丁基-1,2,4-三唑）和[Cu（4）（mu（3）-O）（2）（mu-admtrz）（4）（ admtrz）（2）（mu-piv）（2）（piv）（2）]。2 [Cu（2）（mu-H（2）O）（