2-Methyl-1-oxoisoquinoline-3-carboxylic acid

Base Information

• Chemical Name: 2-Methyl-1-oxoisoquinoline-3-carboxylic acid
• CAS No.: 89806-32-6
• Molecular Formula: C₁₁H₉NO₃
• Molecular Weight: 203.197
• DSSTox Substance ID: DTXSID00368697
• Wikidata: Q82155440
• Mol file: 89806-32-6.mol

Synonyms:89806-32-6;2-methyl-1-oxoisoquinoline-3-carboxylic acid;2-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylic acid;3-Isoquinolinecarboxylic acid, 1,2-dihydro-2-methyl-1-oxo-;SCHEMBL3282509;DTXSID00368697;HMS1789K02;AKOS016339380;CCG-310083;VU0513211-1;EN300-209626;SR-01000061018;SR-01000061018-1;2-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylicacid;F3207-0038

Chemical Property of 2-Methyl-1-oxoisoquinoline-3-carboxylic acid

Chemical Property:

• PSA: 59.30000
• LogP: 1.23670
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 203.058243149
• Heavy Atom Count: 15
• Complexity: 335

Purity/Quality:

2-methyl-1-oxo-1,2-dihydroisoquinoline-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=CC2=CC=CC=C2C1=O)C(=O)O

Technology Process of 2-Methyl-1-oxoisoquinoline-3-carboxylic acid

There total 5 articles about 2-Methyl-1-oxoisoquinoline-3-carboxylic acid 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:

1-oxo-1H-isochromene-3-carboxylic acid (2289-03-4) + methylamine (74-89-5) → N-methyl-3-carboxy-1(2H)-isoquinolinone (89806-32-6)

Guidance literature:

With water; at 100 ℃;

Reference yield:

1-oxo-1H-isothiochromene-3-carboxylic acid (4361-85-7) + methylamine (74-89-5) → N-methyl-3-carboxy-1(2H)-isoquinolinone (89806-32-6)

Guidance literature:

With ethanol; at 130 ℃;

DOI:10.1039/jr9510001213

Reference yield:

2-(4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-benzoic acid (56661-83-7) → N-methyl-3-carboxy-1(2H)-isoquinolinone (89806-32-6)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH solution / anschliessend Ansaeuern mit wss. Salzsaeure

2: aqueous ethanol / 130 °C

With sodium hydroxide; ethanol;

DOI:10.1039/jr9510001213

upstream raw materials:

1-oxo-1H-isochromene-3-carboxylic acid

methylamine

1-oxo-1H-isothiochromene-3-carboxylic acid

2-(4-oxo-2-thioxo-thiazolidin-5-ylidenemethyl)-benzoic acid