1,3(2H,4H)-Isoquinolinedione, 2-(3-methylphenyl)-

Base Information

• Chemical Name: 1,3(2H,4H)-Isoquinolinedione, 2-(3-methylphenyl)-
• CAS No.: 106110-70-7
• Molecular Formula: C₁₆H₁₃NO₂
• Molecular Weight: 251.285
• DSSTox Substance ID: DTXSID50367857
• Nikkaji Number: J1.613.932G
• Wikidata: Q82153988
• ChEMBL ID: CHEMBL1467132
• Mol file: 106110-70-7.mol

Synonyms:106110-70-7;1,3(2H,4H)-Isoquinolinedione, 2-(3-methylphenyl)-;2-(m-Tolyl)isoquinoline-1,3(2H,4H)-dione;2-(3-methylphenyl)-4H-isoquinoline-1,3-dione;2-(3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione;CHEMBL1467132;DTXSID50367857;HMS2907B23;AKOS022365991;CCG-276441;2-m-Tolylisoquinoline-1,3(2H,4H)-dione;CS-0219459;EN300-04084;SR-01000036228;SR-01000036228-1;Z56858260

Chemical Property of 1,3(2H,4H)-Isoquinolinedione, 2-(3-methylphenyl)-

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 251.094628657
• Heavy Atom Count: 19
• Complexity: 379

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)N2C(=O)CC3=CC=CC=C3C2=O

Technology Process of 1,3(2H,4H)-Isoquinolinedione, 2-(3-methylphenyl)-

There total 1 articles about 1,3(2H,4H)-Isoquinolinedione, 2-(3-methylphenyl)- 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: 52.0%

homophthalic anhydride (703-59-3) + 1-amino-3-methylbenzene (108-44-1) → 2-m-Tolyl-4H-isoquinoline-1,3-dione (106110-70-7)

Guidance literature:

In xylene; Heating;

DOI:10.1021/jo961135j

Reference yield: 26.0%

chloroformic acid ethyl ester (541-41-3) + 2-m-Tolyl-4H-isoquinoline-1,3-dione (106110-70-7) → 1,3-Dioxo-2-m-tolyl-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid ethyl ester (183489-06-7)

Guidance literature:

In pyridine; Ambient temperature;

DOI:10.1021/jo961135j

Reference yield:

2-m-Tolyl-4H-isoquinoline-1,3-dione (106110-70-7) → 2-m-Tolyl-isoquinoline-1,3,4-trione

Guidance literature:

Multi-step reaction with 3 steps

1: 26 percent / pyridine / Ambient temperature

2: 1.) NaH / 1.) THF, 0 deg C, 1 h, 2.) THF, rt

3: EtONa / ethanol / 0 °C

With sodium ethanolate; sodium hydride; In pyridine; ethanol;

DOI:10.1021/jo961135j

upstream raw materials:

homophthalic anhydride

1-amino-3-methylbenzene

Downstream raw materials:

1,3-Dioxo-2-m-tolyl-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid ethyl ester

4-Benzoyloxy-1,3-dioxo-2-m-tolyl-1,2,3,4-tetrahydro-isoquinoline-4-carboxylic acid ethyl ester