2,3-Dimethyl-1(2H)-isoquinolone

Base Information

• Chemical Name: 2,3-Dimethyl-1(2H)-isoquinolone
• CAS No.: 7114-78-5
• Molecular Formula: C11H11 N O
• Molecular Weight: 173.214
• DSSTox Substance ID: DTXSID80481075
• Wikidata: Q82316289
• Mol file: 7114-78-5.mol

Synonyms:7114-78-5;1(2H)-Isoquinolinone,2,3-dimethyl-;2,3-DIMETHYL-1(2H)-ISOQUINOLONE;3-methyl-N-methylisoquinolone;SCHEMBL13180854;DTXSID80481075;2,3-dimethyl-1(2H)-isoquinolinone;2,3-dimethyl-2H-isoquinolin-1-one

Chemical Property of 2,3-Dimethyl-1(2H)-isoquinolone

Chemical Property:

• PSA: 22.00000
• LogP: 1.84690
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.084063974
• Heavy Atom Count: 13
• Complexity: 257

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=CC=CC=C2C(=O)N1C

Technology Process of 2,3-Dimethyl-1(2H)-isoquinolone

There total 9 articles about 2,3-Dimethyl-1(2H)-isoquinolone 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: 46.0%

2,3-dimethylisoquinolinium iodide (32431-36-0) → 2,3-Dimethyl-1-oxo-1,2-dihydroisoquinoline (7114-78-5)

Guidance literature:

With potassium hydroxide; In water; for 10h; Heating;

DOI:10.1007/BF00742847

Reference yield:

2,3-dimethylisoquinolinium iodide (32431-36-0) + ethylamine (75-04-7,85404-22-4) + methylamine (74-89-5) → 3-methylisoquinoline (1125-80-0) + 2,3-Dimethyl-1-oxo-1,2-dihydroisoquinoline (7114-78-5) + 2-N-methylaminonaphthalene (2216-67-3) + 2-ethylaminonaphthalene (2437-03-8) + β-naphthol (135-19-3)

Guidance literature:

In ethanol; at 150 ℃; for 30h; Product distribution; Mechanism; other solvents; other temperatures; other time. Other nucleophiles (OH^(1-));

DOI:10.1007/BF00742847

Reference yield:

3-methylisoquinoline (1125-80-0) + methyl p-toluene sulfonate (80-48-8) → 2,3-Dimethyl-1-oxo-1,2-dihydroisoquinoline (7114-78-5)

Guidance literature:

at 100 ℃; Behandeln einer wss. Loesung des Reaktionsprodukts mit Kalium-hexacyanoferrat(III) und wss. Kalilauge_.;

DOI:10.1021/ja01147a061

upstream raw materials:

3-methylisoquinoline

methyl p-toluene sulfonate

N,N-dimethyl acetamide

N,2-dimethylbenzamide

Downstream raw materials:

3-methylisocoumarin

methylamine

Refernces

• 1、 Mali, R. S.,Kulkarni, B. K.,Shankaran, K.. "A Convenient Synthesis of N-Methyl-1(2H)-isoquinolones". . p. 329 - 330. Retrieved 2007/10/02.
• 2、 Kost, A. N.,Terenin, V. I.,Yudin, L. G.,Sagitullin, R. S.. "Recyclization of 3-Alkyl- and 1,3-Dialkylisoquinolinium Salts to Naphthylamines". . p. 965 - 969. Retrieved 2007/10/02.