3-Chloro-1-azabicyclo[2.2.2]octane;hydron;chloride

Base Information

• Chemical Name: 3-Chloro-1-azabicyclo[2.2.2]octane;hydron;chloride
• CAS No.: 33601-77-3
• Molecular Formula: C7H12ClN^.HCl
• Molecular Weight: 182.093
• Hs Code.: 2933990090
• Mol file: 33601-77-3.mol

Synonyms:SCHEMBL8863825

Chemical Property of 3-Chloro-1-azabicyclo[2.2.2]octane;hydron;chloride

Chemical Property:

• Vapor Pressure: 0.301mmHg at 25°C
• Melting Point: 236-239 °C(lit.)
• Boiling Point: 201.9 °C at 760 mmHg
• Flash Point: 75.9 °C
• PSA: 3.24000
• Density: 1.15g/cm3
• LogP: 2.05930
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 181.0425048
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

99%, ^*data from raw suppliers

3-Chloroquinuclidine hydrochloride 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: [H+].C1CN2CCC1C(C2)Cl.[Cl-]
• Uses: 3-Chloroquinuclidine hydrochloride has been used in determination of equilibrium constants in D2O for the formation of imines/iminium ions from addition of glycine methyl ester to acetone and from addition of glycine to phenylglyoxylate by 1H-NMR analysis.

Technology Process of 3-Chloro-1-azabicyclo[2.2.2]octane;hydron;chloride

There total 2 articles about 3-Chloro-1-azabicyclo[2.2.2]octane;hydron;chloride 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:

3-quinuclidinone hydrochloride (1193-65-3) → 3-chloro-1-azabicyclo[2.2.2]octane hydrochloride (33601-77-3)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOH-solution; Raney nickel; water / 88260.9 Torr / Hydrogenation

2: thionyl chloride / Anschliessend Erwaermen

With sodium hydroxide; thionyl chloride; water; nickel;

DOI:10.1002/hlca.19570400717

Reference yield:

3-quinuclidinol (1619-34-7) → 1-azabicyclo[2.2.2]oct-2-ene (13929-94-7) + 3-chloro-1-azabicyclo[2.2.2]octane hydrochloride (33601-77-3)

Guidance literature:

With thionyl chloride; Anschliessend Erwaermen;

DOI:10.1002/hlca.19570400717

Reference yield: 99.0%

3-chloro-1-azabicyclo[2.2.2]octane hydrochloride (33601-77-3) + 1-bromomethyl-4-nitro-benzene (100-11-8) → N-p-nitrobenzyl-3-chloroquinuclidinium bromide

Guidance literature:

3-chloro-1-azabicyclo[2.2.2]octane hydrochloride; With potassium hydroxide;

1-bromomethyl-4-nitro-benzene; In acetone; at 20 ℃; for 120h; Darkness;

DOI:10.1515/chem-2017-0031

upstream raw materials:

3-quinuclidinol

3-quinuclidinone hydrochloride

Downstream raw materials:

Quinuclidine

3-[(4-bromophenyl)thio]quinuclidine

(RS)-3-benzylsulfanyl-1-aza-bicyclo[2.2.2]octane

4-(1-azabicyclo[2.2.2]oct-3-yloxy)-2-(4-propoxyphenyl)quinoline

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