6H-Benzo[b]quinolizin-6-one, 1,2,3,4,11,11a-hexahydro-

Base Information

• Chemical Name: 6H-Benzo[b]quinolizin-6-one, 1,2,3,4,11,11a-hexahydro-
• CAS No.: 90329-77-4
• Molecular Formula: C13H15NO
• Molecular Weight: 201.268
• DSSTox Substance ID: DTXSID40372935
• Nikkaji Number: J778.328K

Synonyms:90329-77-4;3,4,11,11A-tetrahydro-1H-pyrido[1,2-b]isoquinolin-6(2H)-one;6H-Benzo[b]quinolizin-6-one, 1,2,3,4,11,11a-hexahydro-;SCHEMBL7514047;DTXSID40372935;RMDMKRJRSLNXRR-UHFFFAOYSA-N;AKOS004901930;1,2,3,4,11,11a-Hexahydro-6H-benzo[b]quinolizin-6-one;1,3,4,6,11,11a-Hexahydro-2H-benzo[b]quinolizin-6-one

Chemical Property of 6H-Benzo[b]quinolizin-6-one, 1,2,3,4,11,11a-hexahydro-

Chemical Property:

• PSA: 20.31000
• LogP: 2.17530
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 201.115364102
• Heavy Atom Count: 15
• Complexity: 263

Purity/Quality:

99% ^*data from raw suppliers

1,2,3,4,11,11A-HEXAHYDROBENZO[B]QUINOLIZIN-6-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN2C(C1)CC3=CC=CC=C3C2=O

Technology Process of 6H-Benzo[b]quinolizin-6-one, 1,2,3,4,11,11a-hexahydro-

There total 2 articles about 6H-Benzo[b]quinolizin-6-one, 1,2,3,4,11,11a-hexahydro- 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: 58.0%

2,3,4,5-tetrahydropyridine (505-18-0) + N,N-diethyl-ortho-toluamide (2728-04-3) → 1,2,3,4,11,11a-hexahydro-6H-pyrido[1,2-b]isoquinolin-6-one (90329-77-4)

Guidance literature:

N,N-diethyl-ortho-toluamide; With n-butyllithium; diisopropylamine; lithium chloride; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h; Inert atmosphere;

2,3,4,5-tetrahydropyridine; In tetrahydrofuran; hexane; at -78 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.orglett.1c01125

Reference yield:

o-(chloromethyl)benzoic acid ethyl ester (1531-78-8) + 2-methyl-N-(piperidin-1-ylmethylene)propan-2-amine (85152-52-9) → 1,2,3,4,11,11a-hexahydro-6H-pyrido[1,2-b]isoquinolin-6-one (90329-77-4)

Guidance literature:

Multistep reaction;

DOI:10.1016/S0040-4039(01)80067-8

Reference yield: 80.0%

1,2,3,4,11,11a-hexahydro-6H-pyrido[1,2-b]isoquinolin-6-one (90329-77-4) → 1,3,4,6,11,11a-hexahydro-2H-benzoquinolizine (7234-65-3)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 0 ℃; for 1h;

DOI:10.1016/0040-4039(96)01765-0

upstream raw materials:

o-(chloromethyl)benzoic acid ethyl ester

2-methyl-N-(piperidin-1-ylmethylene)propan-2-amine

2,3,4,5-tetrahydropyridine

N,N-diethyl-ortho-toluamide

Downstream raw materials:

1,3,4,6,11,11a-hexahydro-2H-benzoquinolizine

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