Benzylisoquinolone

Base Information

• Chemical Name: Benzylisoquinolone
• CAS No.: 787-46-2
• Molecular Formula: C16H13NO
• Molecular Weight: 235.285
• DSSTox Substance ID: DTXSID90431480
• Nikkaji Number: J1.197.392B
• Wikidata: Q82245383
• Mol file: 787-46-2.mol

Synonyms:benzylisoquinolone;787-46-2;SCHEMBL7106470;3-Benzylisoquinolin-1(2H)-one;3-Benzylisoquinoline-1(2H)-one;DTXSID90431480

Chemical Property of Benzylisoquinolone

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 235.099714038
• Heavy Atom Count: 18
• Complexity: 341

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=O)N2

Technology Process of Benzylisoquinolone

There total 14 articles about Benzylisoquinolone 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: 85.0%

3-benzyl-2-((4-nitrophenyl)sulfonyl)isoquinolin-1(2H)-one → 3-benzylisoquinoline-1(2H)-one (787-46-2)

Guidance literature:

With potassium carbonate; para-thiocresol; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/acs.joc.1c00150

Reference yield: 74.0%

3-benzyl-2-[methyl(pyridin-2-yl)amino]isoquinolin-1(2H)-one → 3-benzylisoquinoline-1(2H)-one (787-46-2)

Guidance literature:

With samarium diiodide; tert-butylammonium hexafluorophosphate(V); potassium iodide; In tetrahydrofuran; N,N-dimethyl-formamide; at 23 ℃; for 10h; Electrochemical reaction; Inert atmosphere;

DOI:10.1039/c9cc09076b

Reference yield: 66.0%

ethyl 2-(3-phenylprop-1-yn-1-yl)benzoate → 3-benzylisoquinoline-1(2H)-one (787-46-2)

Guidance literature:

With ammonia; In methanol; at 90 ℃; for 48h; Sealed tube;

DOI:10.1021/ml500507v

upstream raw materials:

3-benzyl-3,4-dihydroisoquinolin-1(2H)-one

1-benzyl-2-phenylethylamine

1-benzyl-2-phenyl-ethyl isocyanate

1,2-Diiodobenzene

Downstream raw materials:

3-benzyl-1-chloro-isoquinoline