1-(Isoquinolin-1-yl)ethanone

Base Information

• Chemical Name: 1-(Isoquinolin-1-yl)ethanone
• CAS No.: 58022-21-2
• Molecular Formula: C11H9NO
• Molecular Weight: 171.2
• DSSTox Substance ID: DTXSID80523040
• Nikkaji Number: J1.477.463G
• Wikidata: Q82388820
• Mol file: 58022-21-2.mol

Synonyms:1-(Isoquinolin-1-yl)ethanone;58022-21-2;1-ACETYLISOQUINOLINE;1-Isoquinolin-1-yl-ethanone;1-(ISOQUINOLIN-1-YL)ETHAN-1-ONE;1-isoquinolin-1-ylethanone;MFCD08062665;1-acetyl-isoquinoline;SCHEMBL349832;UBOQZJCKVLWPLH-UHFFFAOYSA-;DTXSID80523040;UBOQZJCKVLWPLH-UHFFFAOYSA-N;AKOS009158964;AB43402;AC-29674;DS-17029;SY047277;CS-0098097;EN300-49272;F31068;A869542;J-503560;Z586251254;InChI=1/C11H9NO/c1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-7H,1H3

Chemical Property of 1-(Isoquinolin-1-yl)ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.622
• Boiling Point: 314.568 °C at 760 mmHg
• Flash Point: 152.033 °C
• PSA: 29.96000
• Density: 1.154 g/cm³
• LogP: 2.43740
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 171.068413911
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

97% ^*data from raw suppliers

1-(Isoquinolin-1-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NC=CC2=CC=CC=C21

Technology Process of 1-(Isoquinolin-1-yl)ethanone

There total 25 articles about 1-(Isoquinolin-1-yl)ethanone 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: 100.0%

N-methoxy-N-methylisoquinoline-1-carboxamide (866328-99-6) + methylmagnesium chloride (676-58-4) → 1-acetylisoquinoline (58022-21-2)

Guidance literature:

N-methoxy-N-methylisoquinoline-1-carboxamide; methylmagnesium chloride; In tetrahydrofuran; at 0 ℃; for 1.16667h;

With water; ammonium chloride; In tetrahydrofuran;

Reference yield: 91.0%

1-isoquinolinecarbonitrile (1198-30-7) + methylmagnesium bromide (75-16-1) → 1-acetylisoquinoline (58022-21-2)

Guidance literature:

1-isoquinolinecarbonitrile; methylmagnesium bromide; In diethyl ether; at 0 ℃; Inert atmosphere;

With hydrogenchloride; water; at 80 ℃; for 1h; Inert atmosphere;

DOI:10.1021/jm401712t

Reference yield: 89.0%

isoquinoline (119-65-3) + -butyl vinyl ether (111-34-2,92680-80-3) → 1-acetylisoquinoline (58022-21-2)

Guidance literature:

With sodium persulfate; trifluoroacetic acid; In dimethyl sulfoxide; at 60 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.1c01310

upstream raw materials:

1-isoquinolinecarbonitrile

methyl magnesium iodide

ethyl isoquinoline-1-carboxylate

ethyl acetate

Downstream raw materials:

1-cinnamoylisoquinoline

1-[1]isoquinolyl-1-phenyl-ethanol

C₂₀H₂₀N₆S₂

methyl 3-<1-(1-isoquinolinyl)ethyl>hydrazinecarbodithioate