3-Cyano-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide

Base Information

• Chemical Name: 3-Cyano-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide
• CAS No.: 25357-46-4
• Molecular Formula: C14H11N2O.Br
• Molecular Weight: 303.158
• DSSTox Substance ID: DTXSID70385674
• Mol file: 25357-46-4.mol

Synonyms:25357-46-4;3-Cyano-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide;SCHEMBL11699573;DTXSID70385674;MEIMXLIQILLRLJ-UHFFFAOYSA-M;AKOS024330738;N-(phenacyl) 3-cyanopyridinium bromide

Chemical Property of 3-Cyano-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide

Chemical Property:

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 302.00548
• Heavy Atom Count: 18
• Complexity: 311

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C[N+]2=CC=CC(=C2)C#N.[Br-]

Technology Process of 3-Cyano-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide

There total 2 articles about 3-Cyano-1-(2-oxo-2-phenylethyl)pyridin-1-ium bromide 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:

pyridine-3-carbonitrile (100-54-9,121697-66-3,1232169-17-3,68271-95-4) + α-bromoacetophenone (70-11-1) → N-Phenacyl-3-cyanopyridiniumbromid (25357-46-4)

Guidance literature:

In water; acetone; at 30 - 40 ℃; Kinetics; Thermodynamic data; ΔH(activ.), ΔS(activ.);

Reference yield:

→ N-Phenacyl-3-cyanopyridiniumbromid (25357-46-4)

Guidance literature:

3-Cyanopyridin, Phenacylbromid;

Reference yield: 100.0%

N-Phenacyl-3-cyanopyridiniumbromid (25357-46-4) + 1,1-dicyano-2-phenyl-4-phenyl-1,3-butadiene (68196-10-1) → 2-[((1R,2R,3S,8aR)-3-Benzoyl-6-cyano-2-phenyl-1,2,3,8a-tetrahydro-indolizin-1-yl)-phenyl-methylene]-malononitrile (142071-72-5)

Guidance literature:

With triethylamine; In methanol; at 20 ℃;

DOI:10.1007/BF00486803

upstream raw materials:

pyridine-3-carbonitrile

α-bromoacetophenone

Downstream raw materials:

3-benzoyl-1-(2,2-dicyano-1-cyclopropylvinyl)-2-phenyl-6-cyano-1,2-trans-2,3-trans-1,9-trans-1,2,3,9-tetrahydroindolizine

2-[((1R,2R,3S,8aR)-3-Benzoyl-6-cyano-2-phenyl-1,2,3,8a-tetrahydro-indolizin-1-yl)-phenyl-methylene]-malononitrile

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