2-Benzhydrylquinuclidin-3-one

Base Information

• Chemical Name: 2-Benzhydrylquinuclidin-3-one
• CAS No.: 32531-66-1
• Molecular Formula: C20H21NO
• Molecular Weight: 291.393
• Hs Code.: 2933990090
• European Community (EC) Number: 608-752-7
• DSSTox Substance ID: DTXSID70329912
• Nikkaji Number: J2.861.963D
• ChEMBL ID: CHEMBL4471312
• Mol file: 32531-66-1.mol

Synonyms:2-benzhydrylquinuclidin-3-one;32531-66-1;2-(DIPHENYLMETHYL)-QUINUCLIDIN-3-ONE;2-benzhydryl-1-azabicyclo[2.2.2]octan-3-one;2-(Diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-one;1-Azabicyclo[2.2.2]octan-3-one, 2-(diphenylmethyl)-;SCHEMBL2781629;SCHEMBL7214085;CHEMBL4471312;DTXSID70329912;MFCD08274692;Racemic 2-benzhydryl-3-quinuclidinone;AS-78209;CS-0327863;P20735;2-Benzhydryl-1-azabicyclo[2.2.2]octane-3-one

Chemical Property of 2-Benzhydrylquinuclidin-3-one

Chemical Property:

• Vapor Pressure: 1.08E-07mmHg at 25°C
• Boiling Point: 432.8oC at 760 mmHg
• PKA: 6.19±0.40(Predicted)
• Flash Point: 163.2oC
• PSA: 20.31000
• Density: 1.17g/cm3
• LogP: 3.41970
• Water Solubility.: 26mg/L at 25℃
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 291.162314293
• Heavy Atom Count: 22
• Complexity: 369

Purity/Quality:

99.9% ^*data from raw suppliers

2-(DIPHENYLMETHYL)QUINUCLIDIN-3-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN2CCC1C(=O)C2C(C3=CC=CC=C3)C4=CC=CC=C4

Technology Process of 2-Benzhydrylquinuclidin-3-one

There total 9 articles about 2-Benzhydrylquinuclidin-3-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%

2-benzylidene-3-quinuclidinone (24123-89-5) + phenylmagnesium chloride (100-59-4) → 3-keto-2-benzhydrylquinuclidine (32531-66-1)

Guidance literature:

phenylmagnesium chloride; With copper(l) iodide; In tetrahydrofuran; 2-methyltetrahydrofuran; at 0 - 2 ℃; for 0.166667h; Inert atmosphere;

2-benzylidene-3-quinuclidinone; In tetrahydrofuran; 2-methyltetrahydrofuran; for 0.5h; Concentration; Reagent/catalyst;

Reference yield: 88.0%

2-benzylidene-3-quinuclidinone (24123-89-5) + phenylmagnesium bromide (100-58-3) → 3-keto-2-benzhydrylquinuclidine (32531-66-1)

Guidance literature:

phenylmagnesium bromide; With copper(l) iodide; In 2-methyltetrahydrofuran; at 0 - 2 ℃; for 0.166667h; Inert atmosphere;

2-benzylidene-3-quinuclidinone; In 2-methyltetrahydrofuran; for 0.5h; Reagent/catalyst;

Reference yield: 85.0%

(Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one (24123-89-5) + phenylmagnesium chloride (100-59-4) → 3-keto-2-benzhydrylquinuclidine (32531-66-1)

Guidance literature:

With copper(I) bromide; In tetrahydrofuran; at -5 - 25 ℃; Reagent/catalyst; Temperature;

upstream raw materials:

(Z)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one

phenylmagnesium chloride

3-Quinuclidinone

benzaldehyde

Downstream raw materials:

2-(diphenylmethyl)-N-<(2-methoxyphenyl)methyl>-1-azabicyclo<2.2.2>octan-3-imine

(+/-)-cis-2-(diphenylmethyl)-1-azabicyclo<2.2.2>octan-3-ol

cis-2-(diphenylmethyl)-N-(phenylmethyl)-1-azabicyclo<2.2.2>octan-3-amine

(2-benzhydryl-1-aza-bicyclo[2.2.2]oct-3-ylidene)-benzyl-amine