(4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone

Base Information

• Chemical Name: (4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone
• CAS No.: 52390-26-8
• Molecular Formula: C16H19NO2
• Molecular Weight: 257.33
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID60482984
• Wikidata: Q82319892
• Mol file: 52390-26-8.mol

Synonyms:52390-26-8;(4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone;(4AS,8aR)-2-benzoyloctahydroisoquinolin-6(2H)-one;(4aS,8aR)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;SCHEMBL7323967;DTXSID60482984;MFCD08276277;AKOS015839090;B2420;D88938

Chemical Property of (4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.567
• Boiling Point: 433.049°C at 760 mmHg
• Flash Point: 195.952°C
• PSA: 37.38000
• Density: 1.154g/cm³
• LogP: 2.45580
• Solubility.: soluble in Methanol
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 257.141578849
• Heavy Atom Count: 19
• Complexity: 360

Purity/Quality:

97% ^*data from raw suppliers

(4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)CC2C1CN(CC2)C(=O)C3=CC=CC=C3
• Isomeric SMILES: C1CC(=O)C[C@H]2[C@@H]1CN(CC2)C(=O)C3=CC=CC=C3

Technology Process of (4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone

There total 9 articles about (4aS,8aR)-2-Benzoyloctahydro-6(2H)-isoquinolinone 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: 98.0%

4a(S),8a(R)-2-benzoyl-1,3,4,4a,5,8a-hexahydro-6(2H)-isoquinolinone (52346-14-2) → 4a(S),8a(R)-2-benzoyloctahydro-6(2H)-isoquinolinone (52390-26-8)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 50 ℃; for 1h; under 2585.81 Torr; Inert atmosphere;

DOI:10.15227/orgsyn.075.0223

Reference yield:

→ cis-2-benzoyloctahydro-6(2H)-isoquinolone (7511-21-9,26599-55-3,26695-57-8,27875-47-4,27875-48-5,39112-38-4,39112-39-5,52390-25-7,52390-26-8)

Guidance literature:

With palladium on activated charcoal; ethanol; Hydrogenation_.unter Zusatz von wss. Salzsaeure;

DOI:10.1021/jo01106a008

Reference yield:

→ racemic trans-2-benzoyl-decahydro-6-isoquinolone (7511-21-9,26599-55-3,26695-57-8,27875-47-4,27875-48-5,39112-38-4,39112-39-5,52390-25-7,52390-26-8)

Guidance literature:

With palladium on activated charcoal; ethanol; Hydrogenation;

DOI:10.1021/jo01106a008

upstream raw materials:

quininone

tert-butyl 2-[(3R,4S)-3-ethenylpiperidin-4-yl]acetate

4a(S),8a(R)-2-benzoyl-1,3,4,4a,5,8a-hexahydro-6(2H)-isoquinolinone

quinine

Downstream raw materials:

(+/-)-Ajmalicin

racemic trans-1-benzoyl-3-(2-chloroethyl)-4-piperidineacetic acid

racemic trans-1-benzoyl-3-vinyl-4-piperidineacetic acid methyl ester

racemic trans-1-benzoyl-3-vinyl-4-piperidineacetic acid