1-(Cyanoacetyl)pyrrolidine

Base Information

• Chemical Name: 1-(Cyanoacetyl)pyrrolidine
• CAS No.: 14227-95-3
• Molecular Formula: C7H10N2O
• Molecular Weight: 138.169
• Hs Code.: 2933990090
• European Community (EC) Number: 238-096-3
• NSC Number: 102766
• UNII: 496AA3P97B
• DSSTox Substance ID: DTXSID90161992
• Nikkaji Number: J81.735J
• Wikidata: Q83030486
• Mol file: 14227-95-3.mol

Synonyms:14227-95-3;1-(Cyanoacetyl)pyrrolidine;3-oxo-3-pyrrolidin-1-ylpropanenitrile;3-Oxo-3-(1-pyrrolidinyl)propanenitrile;3-oxo-3-(pyrrolidin-1-yl)propanenitrile;N-Cyanoacetylpyrrolidine;1-Cyanoacetylpyrrolidine;Pyrrolidine, 1-(cyanoacetyl)-;MFCD00020838;496AA3P97B;EINECS 238-096-3;1-Pyrrolidinepropanenitrile, beta-oxo-;NSC-102766;1-Pyrrolidinepropanenitrile,b-oxo-;NSC102766;Bionet2_000489;Cyanoacetic acid pyrrolidide;3-oxo-3-tetrahydro-1H-pyrrol-1-ylpropanenitrile;1-(2-Cyanoacetyl)pyrrolidine;UNII-496AA3P97B;SCHEMBL1894338;b-Oxo-1-pyrrolidinepropanenitrile;DTXSID90161992;HMS1365G05;beta-Oxo-1-pyrrolidinepropanenitrile;3-Oxo-3-pyrrolidin-1-ylpropanitrile;STK501248;AKOS000202502;3-Oxo-3-pyrrolidin-1-yl-propionitrile;NSC 102766;3-oxo-3-(1-pyrrolidinyl)-propionitrile;3-Oxo-3-(1-pyrrolidinyl)propanenitrile #;BB 0240787;CS-0309205;FT-0605528;EN300-16940;5N-822;E89128;J-513006;Z56824664

Chemical Property of 1-(Cyanoacetyl)pyrrolidine

Chemical Property:

• Vapor Pressure: 0.000481mmHg at 25°C
• Melting Point: 73-74°C
• Refractive Index: 1.503
• Boiling Point: 313.9 °C at 760 mmHg
• Flash Point: 143.7 °C
• PSA: 44.10000
• Density: 1.142 g/cm³
• LogP: 0.46038
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.079312947
• Heavy Atom Count: 10
• Complexity: 173

Purity/Quality:

97% ^*data from raw suppliers

3-Oxo-3-pyrrolidin-1-ylpropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22
• Safety Statements: 23-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCN(C1)C(=O)CC#N

Technology Process of 1-(Cyanoacetyl)pyrrolidine

There total 7 articles about 1-(Cyanoacetyl)pyrrolidine 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: 91.0%

pyrrolidine (123-75-1) + ethyl 2-cyanoacetate (105-56-6) → 3-oxo-3-pyrrolidin-1-yl-propionitrile (14227-95-3)

Guidance literature:

With copper-manganese spinel oxide; In tetrahydrofuran; at 80 ℃; for 2h;

DOI:10.1002/cctc.201501218

Reference yield: 91.0%

3-(pyrrolidin-1-yl)-3-oxopropanamide (1193366-14-1) → 3-oxo-3-pyrrolidin-1-yl-propionitrile (14227-95-3)

Guidance literature:

With pyridine; p-toluenesulfonyl chloride; at 15 - 20 ℃;

DOI:10.1080/00397910902788216

Reference yield: 88.0%

pyrrolidine (123-75-1) + methyl 2-cyanoacetate (105-34-0) → 3-oxo-3-pyrrolidin-1-yl-propionitrile (14227-95-3)

Guidance literature:

neat (no solvent);

DOI:10.1039/c1ob05305a

upstream raw materials:

pyrrolidine

methyl 2-cyanoacetate

ethyl 2-cyanoacetate

cyanoacetic acid

Downstream raw materials:

2-(4-Amino-5-phenyl-5,6-dihydro-thieno[2,3-d]pyrimidin-2-yl)-1-pyrrolidin-1-yl-ethanone

4-Amino-2-(2-oxo-2-pyrrolidin-1-yl-ethyl)-5-phenyl-5,6-dihydro-pyrrolo[2,3-d]pyrimidine-7-carboxylic acid ethyl ester

2-amino-3-cyano-1-ethoxycarbonyl-4-phenyl-4,5-dihydropyrrole

3-(pyrrolidin-1-yl)-3-thioxopropanenitrile