3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole

Base Information

• Chemical Name: 3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole
• CAS No.: 157362-53-3
• Molecular Formula: C₂₅H₂₉N₅O
• Molecular Weight: 415.538
• European Community (EC) Number: 429-180-2,605-098-4
• DSSTox Substance ID: DTXSID401110909
• Nikkaji Number: J1.637.643D
• Mol file: 157362-53-3.mol

Synonyms:157362-53-3;SCHEMBL7157376;DTXSID401110909;2-(4-(4-(Butyl(heptan-2-yl)amino)phenyl)-3-cyano-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)malononitrile;2-[4-[4-[Butyl(1-methylhexyl)amino]phenyl]-3-cyano-1,5-dihydro-5-oxo-2H-pyrrol-2-ylidene]propanedinitrile;3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole

Chemical Property of 3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole

Chemical Property:

• Vapor Pressure: 5.36E-11mmHg at 25°C
• Boiling Point: 522.1±50.0 °C(Predicted)
• PKA: 3.56±0.60(Predicted)
• Density: 1.15±0.1 g/cm3(Predicted)
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 415.23721057
• Heavy Atom Count: 31
• Complexity: 845

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC(C)N(CCCC)C1=CC=C(C=C1)C2=C(C(=C(C#N)C#N)NC2=O)C#N

Technology Process of 3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole

There total 3 articles about 3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole 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: 65.0%

N-butyl-N-(1-methylhexyl)aniline (157363-54-7) + disodium salt of 4-cyano-5-dicyanomethylidene-3-hydroxy-2-oxo-2,5-dihydropyrrole → 3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole (157362-53-3)

Guidance literature:

With trichlorophosphate; In water; N,N-dimethyl-formamide; acetone;

Reference yield: 65.0%

→ 3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole (157362-53-3)

Guidance literature:

Reference yield: 37.0%

→ 3-(4-(N-butyl-N-(1-methylhexyl)amino)phenyl)-4-cyano-5-dicyanomethylidene-2-oxo-2,5-dihydropyrrole (157362-53-3) + N-(1-methylhexyl)aniline (67915-63-3)

Guidance literature:

upstream raw materials:

N-butyl-N-(1-methylhexyl)aniline