Ethyl isoquinoline-4-carboxylate

Base Information

• Chemical Name: Ethyl isoquinoline-4-carboxylate
• CAS No.: 50741-47-4
• Molecular Formula: C12H11NO2
• Molecular Weight: 201.22124
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID20499497
• Nikkaji Number: J1.978.325A
• Wikidata: Q72475631
• Mol file: 50741-47-4.mol

Synonyms:Ethyl isoquinoline-4-carboxylate;50741-47-4;4-Isoquinolinecarboxylic acid, ethyl ester;isoquinoline-4-carboxylic acid ethyl ester;Ethylisoquinoline-4-carboxylate;Isobornylpropanoate;4-ethoxycarbonylisoquinoline;SCHEMBL6222554;DTXSID20499497;HCDIGYUDSWUAFZ-UHFFFAOYSA-N;AKOS005216213;4-Isoquinolinecarboxylic acid,ethyl ester;isoquinoline4-carboxylic acid ethyl ester

Chemical Property of Ethyl isoquinoline-4-carboxylate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 49℃
• Refractive Index: 1.6
• Boiling Point: 328.484°C at 760 mmHg
• Flash Point: 152.462°C
• PSA: 39.19000
• Density: 1.176g/cm³
• LogP: 2.41150
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 201.078978594
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

98.5% ^*data from raw suppliers

Ethylisoquinoline-4-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN=CC2=CC=CC=C21

Technology Process of Ethyl isoquinoline-4-carboxylate

There total 4 articles about Ethyl isoquinoline-4-carboxylate 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: 100.0%

4-bromoisoquinoline (1532-97-4) + ethanol (64-17-5) + carbon monoxide (201230-82-2) → 4-ethoxycarbonylisoquinoline (50741-47-4)

Guidance literature:

With triethylamine; bis-triphenylphosphine-palladium(II) chloride; at 100 ℃; under 5171.5 Torr;

DOI:10.1016/S0040-4039(01)81726-3

Reference yield:

4-isoquinolinecarboxylic acid (7159-36-6) + ethanol (64-17-5) → 4-ethoxycarbonylisoquinoline (50741-47-4)

Guidance literature:

With sulfuric acid;

DOI:10.1021/ja01224a015 DOI:10.1021/jo01177a007

Reference yield:

4-isoquinolinecarboxylic acid (7159-36-6) → 4-ethoxycarbonylisoquinoline (50741-47-4)

Guidance literature:

With thionyl chloride; Erwaermen des Reaktionsprodukts mit Aethanol;

DOI:10.1021/ja01868a040

upstream raw materials:

4-isoquinolinecarboxylic acid

ethanol

4-bromoisoquinoline

carbon monoxide