4-Phenylquinuclidine

Base Information

• Chemical Name: 4-Phenylquinuclidine
• CAS No.: 51069-11-5
• Molecular Formula: C13H17 N
• Molecular Weight: 187.28
• Hs Code.: 2933990090
• European Community (EC) Number: 610-607-8
• DSSTox Substance ID: DTXSID10199070
• Nikkaji Number: J131.205G
• Wikidata: Q83071961
• Mol file: 51069-11-5.mol

Synonyms:4-Phenylquinuclidine;51069-11-5;4-phenyl-1-azabicyclo[2.2.2]octane;1-Azabicyclo[2.2.2]octane, 4-phenyl-;1-Azabicyclo(2.2.2)octane, 4-phenyl-;4-Phenylquinuclidine #;SCHEMBL348028;DTXSID10199070;AKOS005207059;4-Phenyl-1-aza-bicyclo[2.2.2]octane;4-phenyl-1-azabicyclo-[2.2.2]octane;4-phenyl-1-azabicyclo[2.2.2]-octane;AS-44349;CS-0323022;FT-0619414;A923945

Chemical Property of 4-Phenylquinuclidine

Chemical Property:

• Vapor Pressure: 0.00489mmHg at 25°C
• Melting Point: 123-124°C
• Boiling Point: 276.1°Cat760mmHg
• Flash Point: 110.4°C
• PSA: 3.24000
• Density: 1.07g/cm³
• LogP: 2.36180
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 187.136099547
• Heavy Atom Count: 14
• Complexity: 184

Purity/Quality:

97% ^*data from raw suppliers

4-Phenylquinuclidine 95+% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN2CCC1(CC2)C3=CC=CC=C3

Technology Process of 4-Phenylquinuclidine

There total 2 articles about 4-Phenylquinuclidine 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:

4-phenyl-1-aza-bicyclo[2.2.2]octan-3-one (10315-04-5) → 4-phenyl-1-azabicyclo[2.2.2]octane (51069-11-5)

Guidance literature:

With potassium hydroxide; ethylene glycol; hydrazine; at 175 ℃;

DOI:10.1021/jo01362a043

Reference yield:

→ 4-phenyl-1-azabicyclo[2.2.2]octane (51069-11-5)

Guidance literature:

aus 2-Chlor-4-phenylchinuclidin (20), n-Butyllithium;

Reference yield: 92.0%

4-phenyl-1-azabicyclo[2.2.2]octane (51069-11-5) + methyl iodide (74-88-4) → 1-methyl-4-phenyl-quinuclidinium; iodide (109409-30-5)

Guidance literature:

In hexane; for 1h;

DOI:10.1021/acs.orglett.6b03864

upstream raw materials:

4-phenyl-1-aza-bicyclo[2.2.2]octan-3-one

Downstream raw materials:

1-methyl-4-phenyl-quinuclidinium; iodide

4-phenyl-1-(3(S)-[3,4-dichlorophenyl]-4-[2-(1,2,3,4-tetrahydro-5-naphthoyl)-imidazol-1-yl]butyl)quinuclidinium methanesulphonate

4-phenyl-1-(3(R)-[3,4-dichlorophenyl]-4-[2-(1,2,3,4-tetrahydro-5-naphthoyl)imidazol-1-yl]butyl)quinuclidinium methanesulphonate

CH₃O₃S^(1-)*C₃₇H₃₇F₃N₅O₂⁽¹⁺⁾

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