5-methyl-3,4-dihydroisoquinolin-1(2H)-one

Base Information

• Chemical Name: 5-methyl-3,4-dihydroisoquinolin-1(2H)-one
• CAS No.: 129075-56-5
• Molecular Formula: C₁₀H₁₁NO
• Molecular Weight: 161.203
• Hs Code.: 2933790090
• UNII: FI8AN8XP0W
• DSSTox Substance ID: DTXSID20156053
• Nikkaji Number: J602.777F
• Wikidata: Q27094628
• Pharos Ligand ID: J82GNCNXTTSG
• Metabolomics Workbench ID: 52297
• ChEMBL ID: CHEMBL125200
• Mol file: 129075-56-5.mol

Synonyms:3,4-dihydro-5-methyl-1(2H)-isoquinolinone;PD 128763;PD-128763

Chemical Property of 5-methyl-3,4-dihydroisoquinolin-1(2H)-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.557
• Boiling Point: 413.769 °C at 760 mmHg
• PKA: 15.12±0.20(Predicted)
• Flash Point: 243.511 °C
• PSA: 32.59000
• Density: 1.111 g/cm³
• LogP: 1.29130
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 161.084063974
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

98%min ^*data from raw suppliers

5-Methyl-3,4-dihydroisoquinolin-1(2H)-one 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2CCNC(=O)C2=CC=C1

Technology Process of 5-methyl-3,4-dihydroisoquinolin-1(2H)-one

There total 4 articles about 5-methyl-3,4-dihydroisoquinolin-1(2H)-one 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: 73.0%

5-methylisoquinolin-1(2Η)-one (24188-72-5) → PD128763 (129075-56-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In acetic acid; at 25 ℃; under 2585.74 Torr;

DOI:10.1002/jhet.5570380424

Reference yield: 65.0%

C18H19NO4 → PD128763 (129075-56-5)

Guidance literature:

With trifluorormethanesulfonic acid; In dichloromethane; at 0 - 20 ℃; for 3h;

DOI:10.1021/acsmedchemlett.8b00429

Reference yield:

4-methylindanone (24644-78-8) → PD128763 (129075-56-5)

Guidance literature:

With trichloroacetic acid; In methanol; (2S)-N-methyl-1-phenylpropan-2-amine hydrate;

upstream raw materials:

5-methylisoquinolin-1(2Η)-one

4-methylindanone

2-methylphenethylamine

Refernces

• 1、 Morgan, Rory K.,Kirby, Ilsa T.,Vermehren-Schmaedick, Anke,Rodriguez, Kelsie,Cohen, Michael S.. "Rational Design of Cell-Active Inhibitors of PARP10". . p. 74 - 79. Retrieved 2019/01/04.