1-Allyl-3-(2-cyanophenyl)urea

Base Information

• Chemical Name: 1-Allyl-3-(2-cyanophenyl)urea
• CAS No.: 122372-27-4
• Molecular Formula: C11H11N3O
• Molecular Weight: 201.22500
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80558271
• Wikidata: Q82440507
• Mol file: 122372-27-4.mol

Synonyms:122372-27-4;1-Allyl-3-(2-cyanophenyl)urea;N-allyl-N'-(2-cyanophenyl)urea;1-(2-cyanophenyl)-3-prop-2-enylurea;1-(2-cyanophenyl)-3-(prop-2-en-1-yl)urea;Urea, N-(2-cyanophenyl)-N'-2-propen-1-yl-;2-(3-allylureido)benzonitrile;SCHEMBL9414768;DTXSID80558271;QVSRDJXDMRTCIY-UHFFFAOYSA-N;N-Allyl-N/'-(2-cyanophenyl)urea;MFCD16622763;AKOS015839113;10H-440S;CS-0334876;N-(2-Cyanophenyl)-N'-prop-2-en-1-ylurea;G73085;J-504170

Chemical Property of 1-Allyl-3-(2-cyanophenyl)urea

Chemical Property:

• PSA: 64.92000
• LogP: 2.32968
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 201.090211983
• Heavy Atom Count: 15
• Complexity: 279

Purity/Quality:

97% ^*data from raw suppliers

N-Allyl-N''-(2-cyanophenyl)urea ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCNC(=O)NC1=CC=CC=C1C#N

Technology Process of 1-Allyl-3-(2-cyanophenyl)urea

There total 1 articles about 1-Allyl-3-(2-cyanophenyl)urea 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: 100.0%

allylisocyanate (1476-23-9) + anthranilic acid nitrile (1885-29-6) → 2-(3-allylureido)benzonitrile (122372-27-4)

Guidance literature:

for 48h; Ambient temperature;

DOI:10.1002/jhet.5570270552

Reference yield:

2-(3-allylureido)benzonitrile (122372-27-4) → CK 53 (149847-76-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 84 percent / 28percent aq. NH₃ / ethanol / 0.25 h / Heating

2: 95 percent / NBS / tetrahydrofuran / 0.42 h / Ambient temperature

3: 67 percent / acetonitrile / 13 h / Heating

With ammonium hydroxide; N-Bromosuccinimide; In tetrahydrofuran; ethanol; acetonitrile;

DOI:10.1021/jm00067a017

Reference yield:

2-(3-allylureido)benzonitrile (122372-27-4) → AT 112 (139047-55-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 84 percent / 28percent aq. NH₃ / ethanol / 0.25 h / Heating

2: 95 percent / NBS / tetrahydrofuran / 0.42 h / Ambient temperature

3: 76 percent / acetonitrile / 13 h / Heating

With ammonium hydroxide; N-Bromosuccinimide; In tetrahydrofuran; ethanol; acetonitrile;

DOI:10.1021/jm00067a017

upstream raw materials:

allylisocyanate

anthranilic acid nitrile

Downstream raw materials:

2-bromomethyl-2,3-dihydroimidazo[1,2-c ]quinazolin-5(6H)-one

AT 112

2-<(4-benzylpiperazin-1-yl)methyl>-2,3-dihydroimidazo<1,2-c>quinazolin-5(6H)-one

2-<<4-(4-fluorophenyl)piperazin-1-yl>methyl>-2,3-dihydroimidazo<1,2-c>quinazolin-5(6H)-one