Ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate

Base Information

• Chemical Name: Ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate
• CAS No.: 6238-31-9
• Molecular Formula: C26H21N3O7
• Molecular Weight: 199.25
• DSSTox Substance ID: DTXSID501203204
• Nikkaji Number: J1.851.309I
• Mol file: 6238-31-9.mol

Synonyms:6238-31-9;ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate;N-[(Z)-1-(2-furylmethylcarbamoyl)-2-[5-(3-nitrophenyl)-2-furyl]ethenyl]-4-methoxy-benzamide;CBDivE_004901;ethyl 3-hydroxyquinuclidine-3-carboxylate;Oprea1_721188;DTXSID501203204;STK367168;AKOS011497100;ethyl3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate;(+-)-3-Hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylic acid ethyl ester

Chemical Property of Ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate

Chemical Property:

• Vapor Pressure: 4.92E-26mmHg at 25°C
• Boiling Point: 806.2°C at 760 mmHg
• Flash Point: 441.4°C
• PSA: 49.77000
• Density: 1.336g/cm³
• LogP: -0.05590
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 199.12084340
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1(CN2CCC1CC2)O

Technology Process of Ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate

There total 2 articles about Ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate 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: 55.0%

3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonitrile (6238-30-8) + ethanol (64-17-5) → (+/-)-ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate (6238-31-9)

Guidance literature:

With hydrogenchloride; In ethanol; at 0 ℃; for 48h;

Reference yield:

3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonitrile (6238-30-8) → (+/-)-ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate (6238-31-9)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl (g) / 48 h / 0 °C

2: 91 percent / H₂O / 1.5 h / 40 - 50 °C

With hydrogenchloride; water;

DOI:10.1016/S0022-2860(02)00490-8

Reference yield: 78.0%

4-fluorobenzoyl chloride (403-43-0) + (+/-)-ethyl 3-hydroxy-1-azabicyclo[2.2.2]octane-3-carboxylate (6238-31-9) → (R)-3-(4-Fluoro-benzoyloxy)-1-aza-bicyclo[2.2.2]octane-3-carboxylic acid ethyl ester

Guidance literature:

With pyridine; at 20 ℃; for 192h;

DOI:10.1016/j.molstruc.2005.12.037

upstream raw materials:

3-hydroxy-1-azabicyclo[2.2.2]octane-3-carbonitrile

ethanol

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