3-(Methylamino)propanenitrile

Base Information

• Chemical Name: 3-(Methylamino)propanenitrile
• CAS No.: 693-05-0
• Molecular Formula: C4H8N2
• Molecular Weight: 84.1209
• Hs Code.: 29269095
• European Community (EC) Number: 211-740-0
• NSC Number: 8399
• DSSTox Substance ID: DTXSID8061004
• Nikkaji Number: J27.768A
• Wikidata: Q72487347
• Mol file: 693-05-0.mol

Synonyms:3-(Methylamino)propanenitrile;693-05-0;3-Methylaminopropionitrile;3-(Methylamino)propionitrile;Propanenitrile, 3-(methylamino)-;N-Methyl-beta-alaninenitrile;(2-Cyanoethyl)methyl amine;3-(methyl amino)-propionitrile;Propionitrile, 3-(methylamino)-;N-(2-Cyanoethyl)methylamine;3-(N-Methylamino)propionitrile;(2-Cyanoethyl)methylamine;NSC 8399;3-(methylamino)-propanenitrile;beta-(Methylamino)propionitrile;N-(beta-Cyanoethyl)methylamine;N-Methyl-beta-aminopropionitrile;EINECS 211-740-0;beta-Methylaminopropionitril [German];beta-Methylaminopropionitril;BRN 1699160;N-Methyl-beta-alanine nitrile;AI3-26057;N-.beta.-Cyanoethylmethylamine;N-Methyl-.beta.-alaninenitrile;N-Methyl-.beta.-aminopropionitrile;MFCD00001954;3-04-00-01264 (Beilstein Handbook Reference);NSC8399;b-methylaminopropionitrile;N-Methyl-A-alaninenitrile;3-methylamino-propionitrile;N-methyl-(2-cyanoethyl)amine;beta-N-methylaminopropionitrile;.beta.-Methylaminopropionitrile;N-methyl-N-(b-cyanoethyl)amine;N-methyl-N-beta-cyanoethylamine;DTXSID8061004;3-(Methylamino)propanenitrile #;N-(2-cyanoethyl)-N-methylamine;N-methyl-N-(2-cyanoethyl)amine;.beta.-(Methylamino)propionitrile;N-(.beta.-Cyanoethyl)methylamine;N-methyl-N-(beta-cyanoethyl)amine;NSC-8399;3-(Methylamino)propionitrile, 98%;BBL011478;STL146590;AKOS000118785;CS-W011357;GS-3088;SY005346;LS-120881;BB 0256572;FT-0632819;FT-0671462;M2312;EN300-17544;Propionitrile, 3-(methylamino)- (6CI,7CI,8CI);J-640316;J-800319;Q-100777;Z56951158;F0001-1800

Chemical Property of 3-(Methylamino)propanenitrile

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.883mmHg at 25°C
• Melting Point: -21oC
• Refractive Index: n20/D 1.432(lit.)
• Boiling Point: 180.7 °C at 760 mmHg
• PKA: 8.27±0.10(Predicted)
• Flash Point: 63.1 °C
• PSA: 35.82000
• Density: 0.869 g/cm³
• LogP: 0.51038
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform, Methanol
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 84.068748264
• Heavy Atom Count: 6
• Complexity: 59.2

Purity/Quality:

99% ^*data from raw suppliers

N-Methyl-b-alaninenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21-36/37/38
• Safety Statements: 26-36/37-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNCCC#N
• Uses: (3-MethylaMinopropionitrile) Aminoproponitriles can be used as inhibitors of oxidase enzymes and as a reagent for aminomethylphosphine ligands or the synthesis of aminobenzothiazoles.

Technology Process of 3-(Methylamino)propanenitrile

There total 4 articles about 3-(Methylamino)propanenitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

acrylonitrile (107-13-1,25014-41-9) + methylamine (74-89-5) → N-(2-cyanoethyl)-N-methylamine (693-05-0)

Guidance literature:

With C₁₂H₁₈NO₃S⁽¹⁺⁾*HO₄S^(1-); at 25 ℃; for 0.0666667h; chemoselective reaction; Ionic liquid; Neat (no solvent);

DOI:10.1134/S0023158410050058

Reference yield: 50.0%

3-methyl-2-oxo-1,3-oxazolidine (19836-78-3) → N-(2-cyanoethyl)-N-methylamine (693-05-0)

Guidance literature:

With potassium cyanide; 18-crown-6 ether; at 100 ℃; for 8h; Neat (no solvent);

DOI:10.1016/j.tetlet.2009.06.014

Reference yield:

methanol (67-56-1) + acrylonitrile (107-13-1,25014-41-9) + methylamine (74-89-5) → N-(2-cyanoethyl)-N-methylamine (693-05-0)

Guidance literature:

unter Kuehlung;

DOI:10.1039/jr9450000399

upstream raw materials:

methanol

acrylonitrile

methylamine

3-methyl-2-oxo-1,3-oxazolidine

Downstream raw materials:

1--cyclohexen-(1)

3-[(2-Chloro-benzyl)-methyl-amino]-propionitrile

N-methyl-N-cyanoethyl benzamide

3-<2-cyanoethyl(methyl)amino>-5,5-dimethylcyclohex-2-enone

Refernces

• 1、 -. "Improved method used for preparing quinazoline drugs". Paragraph 0032; 0035. . Retrieved 2018/07/06.
• 2、 -. "Amine composition". Page/Page column 21. . Retrieved 2015/10/28.