3-氨基-5,6-二苯基-1,2,4-三嗪 | 4511-99-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 中文名称: 3-氨基-5,6-二苯基-1,2,4-三嗪
• 英文名称: 5,6-diphenyl-1,2,4-triazine-3-amine
• 英文别名: 5,6-diphenyl-1,2,4-triazin-3-amine
• CAS: 4511-99-3
• 化学式: C₁₅H₁₂N₄
• mdl: MFCD00047461
• 分子量: 248.287
• InChiKey: NZRHOWNFGASHMN-UHFFFAOYSA-N

物化性质

• 熔点：
  177 °C
• 沸点：
  463.6±48.0 °C(Predicted)
• 密度：
  1.229±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  64.7
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933699090
• 储存条件：
  室温

SDS

Name:	5 6-Diphenyl-1 2 4-triazin-3-amine 97% Material Safety Data Sheet
Synonym:
CAS:	4511-99-3

Section 1 - Chemical Product MSDS Name:5 6-Diphenyl-1 2 4-triazin-3-amine 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4511-99-3	5,6-Diphenyl-1,2,4-triazin-3-amine	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4511-99-3: 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
Color: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 172 - 174 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: C15H12N4
Molecular Weight: 248

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids, 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# 4511-99-3: XY3177800 LD50/LC50:
Not available.
Carcinogenicity:
5,6-Diphenyl-1,2,4-triazin-3-amine - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 4511-99-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4511-99-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4511-99-3 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：

  3-氨基-5,6-二苯基-1,2,4-三嗪 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成
  参考文献：
  名称：

  一些含有 1,2,4-三嗪部分的新型巴比妥酸和硫代巴比妥酸及其相关体系作为除草剂的合成

  摘要：

  为了寻找具有高生物活性的巴比妥酸和硫代巴比妥酸衍生物，通过将异氰酸酯和异硫氰酸酯加成到 3-氨基- 5,6-二苯基-1,2,4-三嗪 (1) 然后与丙二酸二乙酯发生闭环反应。此外，相关系统的化学反应性是通过巴比妥酸和硫代巴比妥酸衍生物与芳香醛和/或氟酰化反应的缩合获得的。从元素分析和光谱数据（IR、1H NMR、13C NMR 和 MS）推导出所有产物的结构。还评估了产品的除草活性。

  DOI：

  10.1155/2019/3035107
• 作为产物：
  描述：

  3-(甲基硫代)-5-苯基-1,2,4-三嗪 在 四(三苯基膦)钯 N-溴代丁二酰亚胺(NBS) 、 氨 、 potassium carbonate 、 ferric nitrate 、 间氯过氧苯甲酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.25h， 生成 3-氨基-5,6-二苯基-1,2,4-三嗪
  参考文献：
  名称：

  [EN] 1,2,4-TRIAZINE-4-AMINE DERIVATIVES
  [FR] DÉRIVÉS DE 1,2,4-TRIAZINE-4-AMINE

  摘要：

  根据该发明提供了一种A1式化合物，可能对通过抑制A1-A2b或特别是A2a受体而得到改善的疾病或紊乱治疗有用，其中A1式化合物具有以下结构，其中，A代表Cy1或HetA；Cy1代表一个由一个、两个或三个环组成的5-至14-成员芳香、完全饱和或部分不饱和的碳环系统，该Cy1基团可选择地被一个或多个R4a取代基所取代；HetA代表一个由一个、两个或三个环组成的5-至14-成员杂环基团，可能是芳香、完全饱和或部分不饱和的，并且含有从O、S和N中选择的一个或多个杂原子，该杂环基团可能包括一个、两个或三个环，且该HetA基团可选择地被一个或多个R4b取代基所取代；B代表Cy2或HetB；Cy2代表一个由一个或两个环组成的3-至10-成员芳香、完全饱和或部分不饱和的碳环系统，该Cy2基团可选择地被一个或多个R4c取代基所取代；HetB代表一个由一个或两个环组成的3-至10-成员杂环基团，可能是芳香、完全饱和或部分不饱和的，并且含有从O、S和N中选择的一个或多个杂原子，该杂环基团可能包括一个或两个环，且该HetB基团可选择地被一个或多个R4d取代基所取代。

  公开号：

  WO2011095625A1

文献信息

• Studies in the triazine series including a new synthesis of 1:2:4-triazines
  作者：P.V. Laakso、R. Robinson、H.P. Vandrewala

  DOI：10.1016/0040-4020(57)85014-5

  日期：1957.1

  mono-aroylhydrazones of benzil are cyclised by ammonium acetate in hot acetic acid to tri-substituted-1:2:4-triazines. The yield is favourable and it is not necessary, or even advantageous, to isolate the presumed intermediates. The new synthesis has been applied to a sufficient range of examples to establish its status as a general method. In the case of phenanthraquinone the reaction took a more complex course and

  通过乙酸铵在热乙酸中将苯甲酰的单芳酰基hydr环化为三取代的1：2：4-三嗪。产率是有利的，分离假定的中间体不是必需的，甚至是不利的。新的合成方法已应用于足够多的实例中，以确立其作为一般方法的地位。在菲醌的情况下，反应过程更为复杂，可能涉及两个二酮分子。
• Deamination of 2-Aminothiazoles and 3-Amino-1,2,4-triazines with Nitric Oxide in the Presence of a Catalytic Amount of Oxygen.
  作者：Takashi ITOH、Yuji MATSUYA、Kazuhiro NAGATA、Akio OHSAWA

  DOI：10.1248/cpb.45.1547

  日期：——

  2-Aminothiazoles, 2-aminobenzazoles, and 3-amino-1, 2, 4-triazines were deaminated using nitric oxide (NO) in the presence of a catalytic amount of oxygen to afford corresponding unsubstituted heterocycles in good yields.

  2-氨基噻唑、2-氨基苯并唑和3-氨基-1,2,4-三嗪在催化量氧的存在下，利用一氧化氮（NO）进行脱氨反应，以良好收率获得了相应的无取代基杂环化合物。
• Synthesis, spectroscopic (UV–vis and GIAO NMR), crystallographic and theoretical studies of triazine heterocyclic derivatives
  作者：Salman A. Khan、Abdullah Y. Obaid、Laila M. Al-Harbi、Muhammad Nadeem Arshad、Onur Şahin、Cem Cüneyt Ersanlı、R.M. Abdel-Rehman、Abdullah M. Asiri、Michael B. Hursthouse

  DOI：10.1016/j.molstruc.2015.04.036

  日期：2015.9

  Abstract This work presents the synthesis and characterization of triazine heterocyclic derivatives. The spectroscopic properties like nuclear magnetic resonance [NMR, (1H and 13C)] were recorded in CDCl3 solution and Ultraviolet–Visible (UV–vis) absorption spectrums of compounds, 5,6-diphenyl-[1,2,4]triazin-3-ylamine (1), (5,6-diphenyl-[1,2,4]triazin-3-yl)-hydrazine (2) and 5,6-diphenyl-4H-[1,2,4]

  摘要 这项工作介绍了三嗪杂环衍生物的合成和表征。在CDCl3 溶液中记录了核磁共振[NMR, (1H and 13C)] 等光谱特性和化合物5,6-二苯基-[1,2,4]triazin-的紫外-可见（UV-vis）吸收光谱- 3-基胺(1)、(5,6-二苯基-[1,2,4]三嗪-3-基)-肼(2)和5,6-二苯基-4H-[1,2,4]三嗪- 3-硫酮 (3) 在 200–800 nm 范围内记录，使用氯仿作为基础溶剂。使用密度泛函理论 (DFT) 和 6-31G(d,p) 基组计算了具有基态三嗪杂环衍生物的化合物的分子几何结构，并与 X 射线实验数据进行了比较。计算结果表明优化后的几何结构可以很好地再现晶体结构。总静态偶极矩（μ），已使用相同方法计算了所研究分子的平均线性极化率 (α) 和第一超极化率 (β) 值。已使用 B3LYP 方法通过应用极化连续模型 (PCM) 和 6-31G(d
• 유기 화합물 및 이를 이용한 유기 전계 발광 소자
  申请人：Solus Advanced Materials co., Ltd. 솔루스첨단소재 주식회사(120190660630) Corp. No ▼ 214911-0058927BRN ▼668-81-01406

  公开号：KR20210078631A

  公开（公告）日：2021-06-29

  본 발명은 신규한 유기 화합물 및 이를 이용한 유기 전계 발광 소자에 대한 것으로, 보다 상세하게는 발광능, 전자수송능, 전기화학적 안정성, 열적 안정성 등이 우수한 유기 화합물 및 이를 하나 이상의 유기물층에 포함함으로써 발광효율, 구동 전압, 수명 등의 특성이 향상된 유기 전계 발광 소자에 대한 것이다.

  本发明涉及一种新的有机化合物及其用于有机电致发光器件，更详细地说，涉及一种有机化合物，具有出色的发光性能、电子传输性能、电化学稳定性、热稳定性等特性，并通过将其包含在一个或多个有机层中，以提高发光效率、驱动电压、寿命等特性的有机电致发光器件。
• Discovery of 1,2,4-Triazine Derivatives as Adenosine A_2A Antagonists using Structure Based Drug Design
  作者：Miles Congreve、Stephen P. Andrews、Andrew S. Doré、Kaspar Hollenstein、Edward Hurrell、Christopher J. Langmead、Jonathan S. Mason、Irene W. Ng、Benjamin Tehan、Andrei Zhukov、Malcolm Weir、Fiona H. Marshall

  DOI：10.1021/jm201376w

  日期：2012.3.8

  Potent, ligand efficient, selective, and orally efficacious 1,2,4-triazine derivatives have been identified using structure based drug design approaches as antagonists of the adenosine A2A receptor. The X-ray crystal structures of compounds 4e and 4g bound to the GPCR illustrate that the molecules bind deeply inside the orthosteric binding cavity. In vivo pharmacokinetic and efficacy data for compound

  已经使用基于结构的药物设计方法鉴定了有效、配体有效、选择性和口服有效的 1,2,4-三嗪衍生物作为腺苷 A 2A受体的拮抗剂。与 GPCR 结合的化合物4e和4g的 X 射线晶体结构表明，这些分子在正构结合腔内深入结合。提供了化合物4k 的体内药代动力学和功效数据，证明了该系列化合物治疗帕金森病的潜力。

表征谱图