1-(Isoquinolin-4-YL)ethanone

Base Information

• Chemical Name: 1-(Isoquinolin-4-YL)ethanone
• CAS No.: 40570-74-9
• Molecular Formula: C₁₁H₉NO
• Molecular Weight: 171.199
• Hs Code.: 2933499090
• European Community (EC) Number: 688-964-4
• DSSTox Substance ID: DTXSID70530147
• Nikkaji Number: J1.477.466A
• Wikidata: Q82401098
• Mol file: 40570-74-9.mol

Synonyms:1-(ISOQUINOLIN-4-YL)ETHANONE;40570-74-9;4-acetylisoquinoline;1-isoquinolin-4-ylethanone;1-(Isoquinolin-4-yl)ethan-1-one;SCHEMBL8966381;DTXSID70530147;XLJRDBSCZSXFNM-UHFFFAOYSA-N;MFCD10699236;AKOS013253954;G66038;J-503561

Chemical Property of 1-(Isoquinolin-4-YL)ethanone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 70-72℃
• Boiling Point: 340.482oC at 760 mmHg
• PKA: 3.20±0.10(Predicted)
• Flash Point: 167.683oC
• PSA: 29.96000
• Density: 1.154g/cm3
• LogP: 2.43740
• XLogP3: 1.8
• 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:

98.5% ^*data from raw suppliers

1-(isoquinolin-4-yl)ethanone 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(Isoquinolin-4-YL)ethanone

There total 10 articles about 1-(Isoquinolin-4-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: 86.0%

→ 4-acetylisoquinoline (40570-74-9)

Guidance literature:

Reference yield: 69.0%

4-bromoisoquinoline (1532-97-4) + -butyl vinyl ether (111-34-2,92680-80-3) → 4-acetylisoquinoline (40570-74-9)

Guidance literature:

4-bromoisoquinoline; -butyl vinyl ether; With 1,3-bis-(diphenylphosphino)propane; thallium(I) acetate; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In N,N-dimethyl-formamide; at 80 ℃; for 48h;

With hydrogenchloride; In N,N-dimethyl-formamide; at 20 ℃; for 24h;

DOI:10.1016/S0040-4020(01)00076-X

Reference yield: 68.0%

4-bromoisoquinoline (1532-97-4) + (1-ethoxyvinyl)zinc(II) chloride (194366-72-8) → 4-acetylisoquinoline (40570-74-9)

Guidance literature:

4-bromoisoquinoline; (1-ethoxyvinyl)zinc(II) chloride; With triphenylphosphine; bis(dibenzylideneacetone)-palladium⁽⁰⁾; In tetrahydrofuran; at 70 ℃; for 48h;

With hydrogenchloride; In tetrahydrofuran; at 20 ℃; for 24h;

DOI:10.1016/S0040-4020(01)00076-X

upstream raw materials:

4-(1-hydroxyethyl)isoquinoline

4-ethynyl-4a,5-dihydroisoquinoline

4-bromoisoquinoline

-butyl vinyl ether

Downstream raw materials:

1-isoquinolin-4-yl-1-phenyl-ethanol

2-benzyl-4-<1-(N-formyl-N-methylamino)-ethyl>-1,2,3,4-tetrahydroisoquinoline

2-benzyl-4-(1-N,N-dimethylaminoethyl)-1,2,3,4-tetrahydroisoquinoline