Isoquinoline-8-carbonitrile

Base Information

• Chemical Name: Isoquinoline-8-carbonitrile
• CAS No.: 362606-11-9
• Molecular Formula: C10H6 N2
• Molecular Weight: 154.171
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID60475912
• Wikidata: Q72486428
• Mol file: 362606-11-9.mol

Synonyms:Isoquinoline-8-carbonitrile;362606-11-9;8-Isoquinolinecarbonitrile;8-Isoquinolinecarbonitrile(9CI);SCHEMBL7015267;DTXSID60475912;PZNNHPZBZRHNDO-UHFFFAOYSA-N;MFCD10699232;AKOS006283022;PS-5255;CS-0045007;FT-0769036;EN300-1275332;J-521599

Chemical Property of Isoquinoline-8-carbonitrile

Chemical Property:

• Vapor Pressure: 8.03E-05mmHg at 25°C
• Refractive Index: 1.654
• Boiling Point: 341.5oC at 760 mmHg
• PKA: 3.89±0.23(Predicted)
• Flash Point: 119.8oC
• PSA: 36.68000
• Density: 1.21g/cm3
• LogP: 2.10648
• Storage Temp.: 2-8°C
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 154.053098200
• Heavy Atom Count: 12
• Complexity: 203

Purity/Quality:

97% ^*data from raw suppliers

Isoquinoline-8-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=NC=C2)C(=C1)C#N

Technology Process of Isoquinoline-8-carbonitrile

There total 2 articles about Isoquinoline-8-carbonitrile 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:

zinc(II) cyanide (557-21-1) + 8-bromo-isoquinoline (63927-22-0) → isoquinoline-8-carbonitrile (362606-11-9)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 140 ℃; for 5h;

Reference yield:

8-bromo-isoquinoline (63927-22-0) → isoquinoline-8-carbonitrile (362606-11-9)

Guidance literature:

at 250 ℃;

DOI:10.1021/ja01870a059

Reference yield:

isoquinoline-8-carbonitrile (362606-11-9) → isoquinolin-8-ylmethanamine (362606-12-0)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 2h; Inert atmosphere;

upstream raw materials:

8-bromo-isoquinoline

zinc(II) cyanide

Downstream raw materials:

isoquinoline-8-carboxylic acid

8-isoquinolinecarboxylic acid methyl ester

isoquinolin-8-ylmethanamine