2-[(4-Oxo-4-phenylbut-2-en-2-yl)amino]acetonitrile

Base Information

• Chemical Name: 2-[(4-Oxo-4-phenylbut-2-en-2-yl)amino]acetonitrile
• CAS No.: 56464-51-8
• Molecular Formula: C12H12 N2 O
• Molecular Weight: 200.24
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID10369438
• Mol file: 56464-51-8.mol

Synonyms:SCHEMBL9201411;DTXSID10369438;MQXWNHJYEZSWDC-UHFFFAOYSA-N;AKOS030242458;FT-0680496

Chemical Property of 2-[(4-Oxo-4-phenylbut-2-en-2-yl)amino]acetonitrile

Chemical Property:

• Vapor Pressure: 1.92E-05mmHg at 25°C
• Melting Point: 115-117°C
• Boiling Point: 362.6°Cat760mmHg
• PKA: 0.33±0.70(Predicted)
• Flash Point: 173.1°C
• PSA: 52.89000
• Density: 1.096g/cm³
• LogP: 2.27718
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 200.094963011
• Heavy Atom Count: 15
• Complexity: 292

Purity/Quality:

97% ^*data from raw suppliers

2-[(1-Methyl-3-oxo-3-phenyl-1-propenyl)amino]acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-[(4-Oxo-4-phenylbut-2-en-2-yl)amino]acetonitrile

There total 4 articles about 2-[(4-Oxo-4-phenylbut-2-en-2-yl)amino]acetonitrile 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:

cyanomethylamine sulfate (151-63-3) + 1-phenylbutan-1,3-dione (93-91-4) → 2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]acetonitrile (56464-51-8)

Guidance literature:

With sodium hydrogencarbonate; toluene-4-sulfonic acid; In CO₂; water; pyrographite; toluene; Petroleum ether;

Reference yield:

1-phenylbutan-1,3-dione (93-91-4) + 2-aminoacetonitrile (540-61-4) → 3-(cyanomethylamino)-1-phenyl-2-buten-1-one (56464-51-8,59132-97-7)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 8h; Heating;

Reference yield:

2-aminoacetonitrile hydrochloride (6011-14-9) + 1-phenylbutan-1,3-dione (93-91-4) → 3-(cyanomethylamino)-1-phenyl-2-buten-1-one (56464-51-8,59132-97-7)

Guidance literature:

With sodium hydrogencarbonate; Yield given. Multistep reaction; 1) EtOH, rt, 10 min, 2) toluene, reflux, 2 h;

DOI:10.1002/jhet.5570270508

upstream raw materials:

2-aminoacetonitrile hydrochloride

1-phenylbutan-1,3-dione

2-aminoacetonitrile

cyanomethylamine sulfate

Downstream raw materials:

(4-amino-2-methyl-1H-pyrrol-3-yl)(phenyl)ketone hydrochloride

2-methyl-3-benzoyl-4-aminopyrrole

3-Benzoyl-4-benzyl-1-carboxymethyl-2-methyl-7-oxo-4,7-dihydro-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid

3-Benzoyl-1-carboxymethyl-2-methyl-7-oxo-4-prop-2-ynyl-4,7-dihydro-1H-pyrrolo[3,2-b]pyridine-6-carboxylic acid