1-Benzylisoquinoline

Base Information

• Chemical Name: 1-Benzylisoquinoline
• CAS No.: 6907-59-1
• Molecular Formula: C16H13 N
• Molecular Weight: 219.286
• Hs Code.: 2933499090
• UNII: UF5CSU3HA6
• DSSTox Substance ID: DTXSID90219124
• Nikkaji Number: J81.290K
• Wikipedia: Benzylisoquinoline
• Wikidata: Q1770428
• Mol file: 6907-59-1.mol

Synonyms:Benzyl Isoquinoline;Benzyl Isoquinolines;Benzyl-Isoquinoline;Benzyl-Isoquinolines;Benzylisoquinoline;Benzylisoquinolines;Bis Benzyl Isoquinoline;Bis Benzyl Isoquinolines;Bis Benzylisoquinoline;Bis Benzylisoquinolines;Bis-Benzyl-Isoquinoline;Bis-Benzyl-Isoquinolines;bis-benzylisoquinoline;Bis-Benzylisoquinolines;bisbenzylisoquinoline;Bisbenzylisoquinolines

Chemical Property of 1-Benzylisoquinoline

Chemical Property:

• Vapor Pressure: 2.42E-05mmHg at 25°C
• Melting Point: 55.85°C
• Refractive Index: 1.7020 (estimate)
• Boiling Point: 370.1°C at 760 mmHg
• PKA: 5.95±0.30(Predicted)
• Flash Point: 162.7°C
• PSA: 12.89000
• Density: 1.117g/cm³
• LogP: 3.82560
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 219.104799419
• Heavy Atom Count: 17
• Complexity: 232

Purity/Quality:

97% ^*data from raw suppliers

1-BENZYLISOQUINOLINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32

Technology Process of 1-Benzylisoquinoline

There total 58 articles about 1-Benzylisoquinoline 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: 91.0%

2-benzoyl-1-benzyl-1,2-dihydroisoquinoline-1-carbonitrile (16576-35-5) → 1-benzylisoquinoline (6907-59-1)

Guidance literature:

With potassium hydroxide; In ethanol; water; for 6h; Heating;

DOI:10.1021/jo00028a064

Reference yield: 83.0%

1-methylisoquinoline (1721-93-3) + methyl-phenyl-thioether (100-68-5) → 1-benzylisoquinoline (6907-59-1)

Guidance literature:

With SingaCycle-A₃; potassium hexamethylsilazane; In toluene; at 100 ℃; for 12h; Inert atmosphere;

DOI:10.1055/s-0036-1589098

Reference yield: 73.0%

isoquinoline (119-65-3) + toluene (108-88-3,15644-74-3,16713-13-6) → 1-benzylisoquinoline (6907-59-1)

Guidance literature:

With di-tert-butyl peroxide; yttrium(III) trifluoromethanesulfonate; at 120 ℃; for 24h; Reagent/catalyst; chemoselective reaction; Catalytic behavior; Sealed tube;

DOI:10.1039/c5cc04791a

upstream raw materials:

isoquinoline

benzyl chloride

isoquinoline hydrochloride

benzyl alcohol

Downstream raw materials:

1-benzyl-1,2,3,4-tetrahydroisoquinoline

1-(4-nitrobenzyl)isoquinoline

1-benzoylisoquinoline

1-benzylisoquinoline hydrochloride