1,3,5-三乙基六氢-S-三叠氮 | 7779-27-3

• 物质功能分类: 化学试剂 - 有机试剂 - 叠氮
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪烷类
• 中文名称: 1,3,5-三乙基六氢-S-三叠氮
• 中文别名: 1,3,5-三乙基-六氢-1,3,5-三嗪；1,3,5-三乙基六氢-S-三吖嗪
• 英文名称: 1,3,5-triethyl-1,3,5-triazacyclohexane
• 英文别名: 1,3,5-Triethylhexahydro-s-triazine；1,3,5-triethyl-1,3,5-triazinane
• CAS: 7779-27-3
• 化学式: C₉H₂₁N₃
• mdl: MFCD00006058
• 分子量: 171.286
• InChiKey: XYRTVIAPRQLSOW-UHFFFAOYSA-N

物化性质

• 沸点：
  207-208 °C(lit.)
• 密度：
  0.894 g/mL at 25 °C(lit.)
• 闪点：
  158 °F
• 物理描述：
  Liquid
• 熔点：
  70.0 °C
• 稳定性/保质期：

  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  9.7
• 氢给体数：
  0
• 氢受体数：
  3

ADMET

毒理性

• 副作用

职业性肝毒素 - 第二性肝毒素：在职业环境中的毒性效应潜力是基于人类摄入或动物实验的中毒案例。

Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

毒理性

• 毒性数据

大鼠LC50 = 254毫克/立方米

LC50 (rat) = 254 mg/m3

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• 危险等级：
  6.1(a)
• 危险品标志：
  Xn
• 安全说明：
  S16,S26,S36/37/39,S45
• 危险类别码：
  R20/21/22,R36/37/38
• WGK Germany：
  3
• RTECS号：
  XY9275000
• 海关编码：
  2933699090
• 包装等级：
  I
• 危险类别：
  6.1(a)
• 危险品运输编号：
  UN 2927
• 储存条件：
  存放在阴凉干燥处

SDS

Name:	1 3 5-Triethylhexahydro-S-Triazine 97% Material Safety Data Sheet
Synonym:	None known
CAS:	7779-27-3

Section 1 - Chemical Product MSDS Name:1 3 5-Triethylhexahydro-S-Triazine 97% Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7779-27-3	Hexahydro-1,3,5-Triethyl-S-Triazine	97	231-924-4

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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
Harmful if swallowed. May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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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.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Water may be ineffective.
Material is lighter than water and a fire may be spread by the use of water. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Water may be ineffective. Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 7779-27-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 207.0 - 208.0 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 158 deg F ( 70.00 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .8940g/cm3
Molecular Formula: C9H21N3
Molecular Weight: 171.28

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7779-27-3: XY9275000 LD50/LC50:
CAS# 7779-27-3: Draize test, rabbit, eye: 100 mg Severe; Oral, mouse: LD50 = 370 mg/kg; Oral, rat: LD50 = 316 mg/kg.
Carcinogenicity:
Hexahydro-1,3,5-Triethyl-S-Triazine - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 7779-27-3: No information available.
Canada
CAS# 7779-27-3 is listed on Canada's DSL List.
CAS# 7779-27-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7779-27-3 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3,5-三乙基六氢-S-三叠氮 在 ferric molybdate 作用下， 生成 N-乙基甲亚胺
  参考文献：
  名称：

  US2729680

  摘要：

  公开号：
• 作为产物：
  描述：

  N-乙基甲亚胺 生成 1,3,5-三乙基六氢-S-三叠氮
  参考文献：
  名称：

  快速真空热解α-氨基腈并随后在固体碱上去除HCN，这是反应性N-亚甲基胺的“一线”多步骤序列

  摘要：

  通过快速真空热解α-氨基腈并随后在固体碱上除去HCN，在低温下以冷凝状态分离出带有烷基或官能团的反应性亚甲基胺。

  DOI：

  10.1039/c39850000951
• 作为试剂：
  描述：

  二(三甲基硅烷基)亚膦酸酯 在 1,3,5-三乙基六氢-S-三叠氮 、 zinc(II) chloride 作用下， 反应 3.0h， 生成 bis(trimethylsilyl) hydrogen phosphite 、 bis(trimethylsilyl) ethylaminomethylphosphonite 、 trimethylsilyl (ethylaminomethyl)phosphinate
  参考文献：
  名称：

  Prishchenko, A. A.; Livantsov, M. V.; Kustrya, D. N., Russian Journal of General Chemistry, 1994, vol. 64, # 9.2, p. 1406 - 1407

  摘要：

  DOI：

文献信息

• Synthesis of bis- and tris-organophosphorus substituted amines and amino acids with PCH2N Fragments
  作者：Andrey A. Prishchenko、Mikhail V. Livantsov、Olga P. Novikova、Ludmila I. Livantsova、Valery S. Petrosyan

  DOI：10.1002/hc.20616

  日期：——

  derivatives of trivalent organophosphorus acids, containing PH and POSiMe3 fragments with various bis- and tris(alkoxymethyl)amines and bis(alkoxymethyl)amino acids, is proposed as a convenient method for the synthesis of new bis- and trisphosphorylated amines and amino acids as well as their derivatives with four and five coordinated phosphorus. Also the three-components systems of phosphorous acid, paraformaldehyde

  三价有机磷酸衍生物（含有 PH 和 POSiMe3 片段与各种双和三（烷氧基甲基）胺和双（烷氧基甲基）氨基酸）的氨基甲基化被提议作为合成新的双和三磷酸化胺的便捷方法和氨基酸以及它们与四和五配位磷的衍生物。此外，通过用双（三甲基甲硅烷基）胺处理反应混合物，对亚磷酸、多聚甲醛和胺的三组分体系进行了彻底研究。© 2010 Wiley Periodicals, Inc. 杂原子化学 21:430–440, 2010; 在 wileyonlinelibrary.com 上在线查看这篇文章。DOI 10.1002/hc.20616
• Comptothecin analogues, preparation methods therefor, use thereof as drugs, and pharmaceutical compositions containing said analogues
  申请人：Societe de Conseils de Recherches et d'Applications Scientifiques (S.C.R.A.S.)

  公开号：US06339091B1

  公开（公告）日：2002-01-15

  The compound of the formula wherein the substituents are defined as in the specification and its non-toxic, pharmaceutically acceptable salts which are useful for the treatment of viral infections, parasitic diseases and the treatment of cancer.

  该化合物的结构如下所示，其中取代基的定义如规范中所述，以及其无毒、药用可接受的盐，可用于治疗病毒感染、寄生虫病和癌症的治疗。
• Adducts of trimethylindium with amine and phosphine ligands; X-ray crystal structure of Me3InMe2, Me3InN(CH2CH2)3N and Me3InNHMe(CH2)2NHMeInMe3
  作者：Donald C. Bradley、Helen Dawes、Dario M. Frigo、Michael B. Hursthouse、Bilquis Hussain

  DOI：10.1016/0022-328x(87)80388-1

  日期：1987.5

  Treatment of trimethylindium diethyletherate separately with a number of amines and a phosphine has given the products Me3InL where L  NH(C6H11)2 (1), HMe (2), Me2 (3), N(CH2CH2)3CH (4), N(CH2CH2)3N (5), (CH2NEt)3 (6) and P(NMe2)3 (7). The complexes Me3In-NHMe(CH2)2NHMeInMe3 (8) and Me2InCl[MeNH] (9) have also been made by direct reaction of Lewis acid etherate and Lewis base. The X-ray crystal structure

  用许多胺和膦分别处理二乙基醚三甲基铟铟已得到产物Me 3 InL，其中LNH（C 6 H 11）2（1），HMe（2），Me 2（3），N（CH 2 CH 2）3 CH（4），N（CH 2 CH 2）3 N（5），（CH 2 NEt）3（6）和P（NMe 2）3（7）。Me 3 In-NHMe（CH 2）2 NHMeInMe 3（8）和Me 2 InCl [MeNH ]（9）的络合物还通过路易斯酸醚化物和路易斯碱的直接反应制得。的X射线晶体结构3示出了一个较长的InN键（2.50）比的晶体结构中发现8（2.38埃）; 两者都具有扭曲的四面体金属环境。的X射线晶体结构5示出了交替的我的线性聚合物3 In和N（CH 2 CH 2）3 N个单元; 我3与3和8相比，单位为平面，铟几乎是完美的三角形双锥体，InN键非常长（2.62Å）。可变温度1个的1 H NMR研究6示出了加合物键非常不
• 1,3,5-Triazinanes as Formaldimine Surrogates in the Ugi Reaction
  作者：Pavel Golubev、Natalia Guranova、Mikhail Krasavin

  DOI：10.1002/ejoc.202000569

  日期：2020.8.9

  5‐Triazinanes were used as easily accessible, bench‐stable formaldimine surrogates in the Ugi reaction for rapid assembly of glycinamide derivatives with three elements of diversity, in good to nearly quantitative yields. This protocol was applied for one‐pot two‐step syntheses of lidocaine and several unsymmetrically substituted diketopiperazines.

  1,3,5-三嗪酮被用作Ugi反应中易于操作，稳定的福尔马胺替代物，用于快速组装具有多样性的三种多样性的甘氨酰胺衍生物，收率接近定量。该方案适用于利多卡因和几种不对称取代的二酮哌嗪的一锅两步合成法。
• TRICYCLIC COMPOUNDS
  申请人：AHMED Mahbub

  公开号：US20140171417A1

  公开（公告）日：2014-06-19

  The present invention provides a compound of formula I or a pharmaceutically acceptable salt thereof; and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了一种式I的化合物或其药学上可接受的盐；以及其治疗用途。本发明还提供了一种药理活性剂的组合和一种药物组合物。

表征谱图