1-Nitroisoquinoline

Base Information

• Chemical Name: 1-Nitroisoquinoline
• CAS No.: 19658-76-5
• Molecular Formula: C9H6N2O2
• Molecular Weight: 174.159
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID00450809
• Nikkaji Number: J752.093J
• Wikidata: Q82270633
• Mol file: 19658-76-5.mol

Synonyms:1-nitroisoquinoline;19658-76-5;nitroisoquinoline;Nitroisochinolin;SCHEMBL985839;DTXSID00450809;VDTUSEIYUROSGJ-UHFFFAOYSA-N;AKOS016011866;AM807232;A911515

Chemical Property of 1-Nitroisoquinoline

Chemical Property:

• PSA: 58.71000
• LogP: 2.66620
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 174.042927438
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

98.5% ^*data from raw suppliers

1-Nitroisoquinoline 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=CN=C2[N+](=O)[O-]

Technology Process of 1-Nitroisoquinoline

There total 6 articles about 1-Nitroisoquinoline 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: 88.0%

isoquinoline (119-65-3) → 1-nitro-isoquinoline (19658-76-5)

Guidance literature:

With potassium nitrite; acetic anhydride; dimethyl sulfoxide; In N,N,N,N,N,N-hexamethylphosphoric triamide; for 0.5h; Ambient temperature;

DOI:10.1039/P19960001777

Reference yield: 36.0%

1-nitrosoisoquinoline (79933-06-5) → 1-nitro-isoquinoline (19658-76-5)

Guidance literature:

With ozone; In dichloromethane; at 0 ℃; for 2h;

DOI:10.1021/jo00342a035

Reference yield: 35.0%

dihydronitroisoquinoline → 1-nitro-isoquinoline (19658-76-5)

Guidance literature:

With hydrogen bromide; In glacial HOAc; hexane; acetic acid; ethyl acetate;

upstream raw materials:

1-nitrosoisoquinoline

isoquinoline

isoquinolin-1-ylamine

1-isoquinolyl-2-methyl-2-thia-1-azaprop-1-ene

Downstream raw materials:

isoquinolin-1-ylamine

4-amino-1-(2,4,6-trimethylphenyl)-isoquinoline

N-methylisoquinolin 1-amine

Refernces

• 1、 -. "Method for nitrating aromatic compound by using nitrate under the action of auxiliary agent". Paragraph 0086; 0087. . Retrieved 2018/09/11.
• 2、 -. "Isoquinolinamine and phthalazinamine derivatives: corticotropin-releasing factor receptor CRF1 specific ligands". . . Retrieved 2008/06/13.