4-Nitroisoquinoline

Base Information

• Chemical Name: 4-Nitroisoquinoline
• CAS No.: 36073-93-5
• Molecular Formula: C9H6 N2 O2
• Molecular Weight: 174.159
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID60455350
• Nikkaji Number: J843.796C
• Wikidata: Q72494925
• Mol file: 36073-93-5.mol

Synonyms:4-Nitroisoquinoline;36073-93-5;Isoquinoline, 4-nitro-;SCHEMBL21963438;DTXSID60455350;BCP19974;AKOS006293486;AC-31229;AM807234;FT-0601987;A823113

Chemical Property of 4-Nitroisoquinoline

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 64.5 °C
• Boiling Point: 328.4°Cat760mmHg
• PKA: 1.35±0.10(Predicted)
• Flash Point: 152.4°C
• PSA: 58.71000
• Density: 1.354g/cm³
• LogP: 2.66620
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• 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:

99% ^*data from raw suppliers

4-NITROISOQUINOLINE 97 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Nitroisoquinoline

There total 3 articles about 4-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: 68.0%

4-isoquinolineboronic acid (192182-56-2) → 4-nitro-isoquinoline (36073-93-5)

Guidance literature:

With bismuth (III) nitrate pentahydrate; In benzene; at 70 - 80 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.tetlet.2012.08.121

Reference yield: 37.0%

isoquinoline (119-65-3) → 4-nitro-isoquinoline (36073-93-5)

Guidance literature:

isoquinoline; With nitric acid; trifluoroacetic anhydride; for 10h;

With sodium disulfite; for 24h;

DOI:10.1039/b413285h

Reference yield:

→ 4-nitro-isoquinoline (36073-93-5)

Guidance literature:

Isochinolin, HNO3/Ac2O;

upstream raw materials:

isoquinoline

4-isoquinolineboronic acid

Downstream raw materials:

isoquinoline-4,5-diamine

1H-pyrido<3,4,5-de>quinazoline

pyrido<3,4,5-de>quinazoline-2-thione

1-Amino-4-nitroisoquinoline

Refernces

• 1、 Katritzky, Alan R.,Scriven, Eric F. V.,Majumder, Suman,Akhmedova, Rena G.,Vakulenko, Anatoliy V.,Akhmedov, Novraz G.,Murugan, Ramiah,Abboud, Khalil A.. "Preparation of nitropyridines by nitration of pyridines with nitric acid". . p. 538 - 541. Retrieved 2007/10/03.
• 2、 Bakke, Jan M.,Ranes, Eli,Riha, Jaroslav,Svensen, Harald. "The synthesis of β-nitropyridine compounds". . p. 141 - 144. Retrieved 2007/10/03.