5,6,7,8-Tetrahydroisoquinolin-1(2H)-one

Base Information

• Chemical Name: 5,6,7,8-Tetrahydroisoquinolin-1(2H)-one
• CAS No.: 26345-15-3
• Molecular Formula: C9H11NO
• Molecular Weight: 149.192
• Hs Code.: 2933790090
• DSSTox Substance ID: DTXSID80597887
• Nikkaji Number: J1.841.249G
• Wikidata: Q82493545
• Mol file: 26345-15-3.mol

Synonyms:5,6,7,8-Tetrahydroisoquinolin-1(2H)-one;26345-15-3;5,6,7,8-Tetrahydroisoquinolin-1-ol;5,6,7,8-Tetrahydro-2H-isoquinolin-1-one;1(2H)-Isoquinolinone, 5,6,7,8-tetrahydro-;SCHEMBL917625;DTXSID80597887;BSSAYGWMFGXIPF-UHFFFAOYSA-N;MFCD18427848;5,6,7,8-tetrahydro-1-isoquinolinol;AKOS006347706;AKOS023832392;GS-0619;hydroxy-5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydro-isoquinolin-1(2h)-one;CS-0312111

Chemical Property of 5,6,7,8-Tetrahydroisoquinolin-1(2H)-one

Chemical Property:

• Melting Point: 202-203 °C(Solv: ethyl ether (60-29-7); ligroine (8032-32-4))
• Boiling Point: 402.4±18.0 °C(Predicted)
• PKA: 13.13±0.20(Predicted)
• PSA: 33.12000
• Density: 1.13±0.1 g/cm3(Predicted)
• LogP: 1.66600
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 149.084063974
• Heavy Atom Count: 11
• Complexity: 250

Purity/Quality:

98.5% ^*data from raw suppliers

5,6,7,8-Tetrahydroisoquinolin-1-ol >97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C=CNC2=O

Technology Process of 5,6,7,8-Tetrahydroisoquinolin-1(2H)-one

There total 23 articles about 5,6,7,8-Tetrahydroisoquinolin-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: 90.0%

1-hydroxyisoquinoline (491-30-5,87602-67-3) → 5,6,7,8-tetrahydro-1(2H)-isoquinolinone (26345-15-3)

Guidance literature:

With cyclohexane; antimony pentafluoride; In trifluorormethanesulfonic acid; at 25 ℃; for 1h;

DOI:10.1021/jo0204855

Reference yield: 60.0%

1-isoquinolone (491-30-5) → 5,6,7,8-tetrahydro-1(2H)-isoquinolinone (26345-15-3)

Guidance literature:

With hydrogen; acetic acid; platinum(IV) oxide; at 20 ℃; under 2250.23 Torr;

Reference yield: 60.0%

1-isoquinolone (491-30-5) → 5,6,7,8-tetrahydro-1(2H)-isoquinolinone (26345-15-3) + 3,4-dihydroisoquinolin-1(2H)-one (1196-38-9)

Guidance literature:

With hydrogen; acetic acid; platinum(IV) oxide; under 2250.18 - 3750.3 Torr;

DOI:10.1055/s-2005-865324

upstream raw materials:

5,6,7,8-tetrahydroisoquinoline-1-amine

1-ethoxy-5,6,7,8-tetrahydro-isoquinoline

1-hydroxyisoquinoline

isoquinoline

Downstream raw materials:

5,6,7,8-tetrahydroisoquinoline

C₁₅H₁₄BrNO

2-phenyl-4-methyl-5,6,7,8-tetrahydrocyclohexa[c]pyridin-1(2H)-one

C₁₉H₁₉N₃O