3-乙胺基丙腈 | 21539-47-9

• 物质功能分类: 有机原料 - 氨基化合物 - 无环单胺、多胺及其衍生物和盐
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 3-乙胺基丙腈
• 中文别名: 3-(乙胺基)丙正离子基腈；β-乙氨基丙腈；N-乙基-Β-丙氨酸腈；N-乙基-beta-丙胺腈
• 英文名称: 3-ethylamino propionitrile
• 英文别名: N-ethyl-β-aminopropionitrile；3-(ethylamino)propionitrile；N-ethyl-β-alanine nitrile；N-Aethyl-β-alanin-nitril；3-Aethylamino-propionsaeure-nitril；3-Aethylamino-propionitril；3-(Ethylamino)propanenitrile
• CAS: 21539-47-9
• 化学式: C₅H₁₀N₂
• mdl: MFCD00087227
• 分子量: 98.1478
• InChiKey: RUVUQOOKKGVDNN-UHFFFAOYSA-N

物化性质

• 沸点：
  190 °C (lit.)
• 密度：
  0.883 g/mL at 25 °C (lit.)
• 闪点：
  172 °F
• 溶解度：
  溶于二氯甲烷、乙醚
• 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)：
  -0.1
• 重原子数：
  7
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  35.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• WGK Germany：
  3
• 海关编码：
  2926909090
• 危险品运输编号：
  UN 3267
• 储存条件：
  存放于阴凉干燥处

SDS

Name:	N-Ethyl-Beta-Alaninenitrile Material Safety Data Sheet
Synonym:	3-Ethylaminopropionitril
CAS:	21539-47-9

Section 1 - Chemical Product MSDS Name:N-Ethyl-Beta-Alaninenitrile Material Safety Data Sheet
Synonym:3-Ethylaminopropionitril

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
21539-47-9	N-Ethyl--Alaninenitrile	ca 100	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. 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. 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:

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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. 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:
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. 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. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. 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# 21539-47-9: 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: almost colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 153 deg C
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 119 deg C ( 246.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .8878g/cm3
Molecular Formula: C5H10N2
Molecular Weight: 98.08

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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, ignition sources, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, 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# 21539-47-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-Ethyl--Alaninenitrile - 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
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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
gloves.
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# 21539-47-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 21539-47-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 21539-47-9 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-乙胺基丙腈 在 镍 氢气 作用下， 以 乙醇 、 氨 为溶剂， 生成 N-乙基-1,3-丙二胺
  参考文献：
  名称：

  Thuillier,G. et al., Bulletin de la Societe Chimique de France, 1963, p. 1087 - 1090

  摘要：

  DOI：
• 作为产物：
  描述：

  乙胺 、 3-羟基丙腈 在 aluminum oxide 作用下， 生成 3-乙胺基丙腈
  参考文献：
  名称：

  Production of aminopropionitriles

  摘要：

  通用公式为N-取代-b-氨基丙腈的化合物可通过将乙烯氰醇和通用公式中的胺<;FORM:0628141/IV (b)/2>;在225°C至450°C的脱水催化剂存在下反应而得到。在上述公式中，R是一种脂肪烃基，或R和R1一起代表一个双价基团，与氨基氮原子一起形成含有至少一个核氮原子的杂环基团，并且可能含有额外的杂环原子，如氧。反应物最好以1:1的物质摩尔比使用，并可用惰性气体如氮气稀释。指定的脱水催化剂包括二氧化硅胶、铝土矿、氧化铝、钛白粉、氧化钍、氧化锆和其他稀土氧化物或其混合物。在示例中，乙烯氰醇与二甲基苯胺接触，在(1)氧化铝、(6)二氧化硅胶、(7)氧化锆和(9)铝土矿的存在下产生b-二甲基氨基丙腈，与乙胺在(2)氧化铝和(8)氧化锆的存在下产生b-乙基氨基丙腈，与(3)丙烯胺、(4)哌啶和(5)吗啉在氧化铝的存在下分别产生b-丙烯氨基-、b-N-哌啶基-和b-N-吗啉基丙腈。

  公开号：

  US02439359A1

文献信息

• Benzoazine mono-N-oxides and benzoazine 1,4 dioxides and compositions therefrom for the therapeutic use in cancer treatments
  申请人：Auckland Uniservices Limited

  公开号：EP1468688A2

  公开（公告）日：2004-10-20

  The present invention relates to a synergetistic composition comprising one or more benzoazine-mono-N-oxides, and one or more benzoazine 1,4 dioxides for use in cancer therapy. The invention also provides a range of novel 1,2,4 benzoazine-mono-N-oxides and related analogues. These can be used as potentiators of the cytotoxicity of existing anticancer drugs and therapies for cancer treatment.

  本发明涉及一种协同组合物，包括一种或多种苯并噁唑-单-N-氧化物，以及一种或多种苯并噁唑1,4-二氧化物，用于癌症治疗。 该发明还提供了一系列新颖的1,2,4苯并噁唑-单-N-氧化物及相关类似物。这些可以用作增强现有抗癌药物的细胞毒性和癌症治疗的治疗剂。
• Synthesis of novel deuterium labelled derivatives of N-alkylated polyamines
  作者：Merja R. Häkkinen、Tuomo A. Keinänen、Alex R. Khomutov、Seppo Auriola、Janne Weisell、Leena Alhonen、Juhani Jänne、Jouko Vepsäläinen

  DOI：10.1016/j.tet.2008.10.071

  日期：2009.1

  bis-N-alkylated spermines and unsymmetrically bis-N-alkylated spermines were synthesized. Deuterium labels were introduced into the RHNCH2CH2CN intermediate either by exchanging the protons next to the nitrile group under basic conditions with D2O–EtOD mixture or/and by reducing the nitrile group to a CD2–NH2 fragment with LiAlD4.

  合成了单-N-烷基化的二氨基丙烷，亚精胺，亚精胺，对称的双-N-烷基化的亚精胺和不对称的双-N-烷基化的亚精胺的新的二，四和八氘代衍生物。通过在碱性条件下用D 2 O–EtOD混合物交换邻近腈基的质子或/和通过使用LiAlD将腈基还原为CD 2 –NH 2片段，将氘标记物引入RHNCH 2 CH 2 CN中间体中。4。
• PYRIMIDINYL-THIOPHENE KINASE MODULATORS
  申请人：Arnold D. William

  公开号：US20070117800A1

  公开（公告）日：2007-05-24

  The present invention provides novel pyrimidinyl-thiophene kinase modulators and methods of using the novel pyrimidinyl-thiophene kinase modulators to treat diseases mediated by kinase activity.

  本发明提供了新型嘧啶基-噻吩激酶调节剂以及利用这些新型嘧啶基-噻吩激酶调节剂治疗由激酶活性介导的疾病的方法。
• Titanium-Mediated Amination of Grignard Reagents Using Primary and Secondary Amines
  作者：Timothy J. Barker、Elizabeth R. Jarvo

  DOI：10.1002/anie.201103700

  日期：2011.8.29

  N‐chlorosuccinimide (NCS) was employed as the oxidant in the synthesis of aniline derivatives using the title transformation (see scheme). Functionalization was well tolerated on both the amine and Grignard reagent. An androgen receptor agonist and several analogues were synthesized to demonstrate the utility of this method.

  制作，然后破坏它：使用标题转化法，在苯胺衍生物的合成中使用N-氯代琥珀酰亚胺（NCS）作为氧化剂（参见方案）。胺和格氏试剂均具有良好的功能性。雄激素受体激动剂和几种类似物被合成以证明该方法的实用性。
• Cyanoalkylamino-amido benzophenones
  申请人：Cassella Farbwerke Mainkur Akt

  公开号：US03950383A1

  公开（公告）日：1976-04-13

  The present invention relates to pharmacologically valuable new benzophenone derivatives having a pronounced sedative action on the central nervous system and some of which also possess muscle-relaxing and aggression-inhibiting properties. These new derivatives have the structural formula ##SPC1## And their addition salts, in which R.sub.1 and R.sub.2 are substituents selected from the group consisting of hydrogen, alkyl having 1-5 carbon atoms, alkenyl having 2 to 4 carbon atoms, alkinyl having 2 to 4 carbon atoms or .beta.-bromoallyl (--CH.sub.2 --CBr = CH.sub.2) ; R.sub.3 is --CN; n is an integer selected from 1 and 2; and m is an integer selected from 1, 2 and 3, wherein the rings A and B may be substituted, ring A being substituted preferably with a halogen such as chlorine or with nitro, trifluoromethyl, methyl, methoxy or methylmercapto, preferably in the 5 position, and ring B being preferably substituted in the 2' position with chlorine or fluorine. The radical R.sub.1 preferably signify hydrogen or a methyl, ethyl or propargyl group, the radicals for R.sub.2 preferably signify hydrogen or a methyl, allyl or an n-butyl group. C compounds represented by the above structural formula may be produced by reacting a compound represented by the formula ##SPC2## With a compound having the formula Y -- C.sub.m H.sub.2m -- R.sub.3, one of X and Y signifying the substituent R.sub.2 -- NH -- and the other signifying a halogen atom, preferably a bromine or chlorine atom, so as to form the above specified benzophenone derivative with the elimination of H -- Hal, R.sub.1, R.sub.2, R.sub.3, n and m being as defined above, and the rings A and B being optionally substituted as discussed above. The hydrogen halide which is eliminated is advantageously bound by the addition of an acid-binding agent, as for example, a molar excess of the amine used in the reaction or, for example, triethylamine, dimethylaniline, potassium or sodium carbonate or sodium bicarbonate. The reaction is carried out in a suitable solvent, preferably at an elevated temperature, typically the reflux temperature of the solvent used.

  本发明涉及具有明显镇静作用于中枢神经系统的药理学上有价值的新苯酮衍生物，其中一些还具有肌肉松弛和抑制攻击性质。这些新衍生物具有结构式##SPC1##及其加合盐，其中R.sub.1和R.sub.2是从氢，具有1-5个碳原子的烷基，具有2到4个碳原子的烯基，具有2到4个碳原子的炔基或.beta.-溴丙烯基（--CH.sub.2 --CBr = CH.sub.2）中选择的取代基；R.sub.3是--CN；n是选自1和2的整数；m是选自1、2和3的整数，其中环A和环B可以被取代，环A取代物最好是氯或硝基，三氟甲基，甲基，甲氧基或甲硫基，最好在5位，环B最好在2'位取代氯或氟。基团R.sub.1最好表示氢或甲基，乙基或丙炔基，基团R.sub.2最好表示氢或甲基，烯丙基或正丁基。上述结构式所代表的C化合物可以通过将由下式表示的化合物与具有下式Y -- C.sub.m H.sub.2m -- R.sub.3的化合物反应来制备，其中X和Y中的一个表示取代基R.sub.2 -- NH --，另一个表示卤原子，最好是溴或氯原子，以形成上述指定的苯酮衍生物，消除H -- Hal，R.sub.1，R.sub.2，R.sub.3，n和m如上所定义，环A和环B如上所述可能被取代。消除的氢卤酸可通过添加酸结合剂结合，例如，在反应中使用的胺的过量摩尔量，例如三乙胺，二甲苯胺，碳酸钾或碳酸钠。反应在适当的溶剂中进行，最好在升高的温度下进行，通常是所用溶剂的回流温度。