tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

Base Information

• Chemical Name: tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
• CAS No.: 617714-22-4
• Molecular Formula: C12H19NO3
• Molecular Weight: 225.288
• Mol file: 617714-22-4.mol

Synonyms:N-Boc protected 2-aza-bicyclo[2.2.2]octane-5-one;2-AZABICYCLO[2.2.2]OCTANE-2-CARBOXYLIC ACID,5-OXO-1,1-DIMETHYLETHYL ESTER;

Chemical Property of tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

Chemical Property:

• Boiling Point: 325.8±35.0 °C(Predicted)
• PKA: -1.62±0.20(Predicted)
• PSA: 46.61000
• Density: 1.139±0.06 g/cm3(Predicted)
• LogP: 1.91280

Purity/Quality:

99%, ^*data from raw suppliers

Tert-butyl5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: tert-Butyl 5-Oxo-2-azabicyclo[2.2.2]octane-2-carboxylate is a useful reactant for design and synthesis of CCR3 antagonists.

Technology Process of tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate

There total 8 articles about tert-Butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-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: 96.0%

tert-butyl 5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (750634-09-4) → tert-butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (617714-22-4,1932043-29-2)

Guidance literature:

With dipyridinium dichromate; In dichloromethane;

DOI:10.1016/S0960-894X(03)00748-0

Reference yield:

2-hydroxy-4-nitrobenzoic acid (619-19-2) → tert-butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (617714-22-4,1932043-29-2)

Guidance literature:

Multi-step reaction with 7 steps

1: 95 percent / SOCl₂

2: 98 percent / H₂ / Pd/C / ethyl acetate

3: 58 percent / H₂ / Rh/Al / acetic acid / 70 h / 58 °C / 2740.88 Torr

4: 80 percent / 1,3,5-trimethyl-benzene / 165 °C

5: 98 percent / LAH / tetrahydrofuran / Heating

6: 96 percent / PDC / CH₂Cl₂

With lithium aluminium tetrahydride; dipyridinium dichromate; thionyl chloride; hydrogen; palladium on activated charcoal; rhodium on aluminium; In tetrahydrofuran; dichloromethane; acetic acid; ethyl acetate; 1,3,5-trimethyl-benzene;

DOI:10.1016/S0960-894X(03)00748-0

Reference yield:

2-hydroxy-4-nitro-benzoic acid methyl ester (13684-28-1) → tert-butyl 5-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate (617714-22-4,1932043-29-2)

Guidance literature:

Multi-step reaction with 6 steps

1: 98 percent / H₂ / Pd/C / ethyl acetate

2: 58 percent / H₂ / Rh/Al / acetic acid / 70 h / 58 °C / 2740.88 Torr

3: 80 percent / 1,3,5-trimethyl-benzene / 165 °C

4: 98 percent / LAH / tetrahydrofuran / Heating

5: 96 percent / PDC / CH₂Cl₂

With lithium aluminium tetrahydride; dipyridinium dichromate; hydrogen; palladium on activated charcoal; rhodium on aluminium; In tetrahydrofuran; dichloromethane; acetic acid; ethyl acetate; 1,3,5-trimethyl-benzene;

DOI:10.1016/S0960-894X(03)00748-0

upstream raw materials:

tert-butyl 5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

2-hydroxy-4-nitrobenzoic acid

2-hydroxy-4-nitro-benzoic acid methyl ester

4-nitro-o-anisic acid

Downstream raw materials:

tert-butyl 5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

5-Oxo-2-aza-bicyclo[2.2.2]octane-2-carboxylic acid ethyl ester

5-(3,4-dichloro-benzyl)-2-aza-bicyclo[2.2.2]octane-2-carboxylic acid tert-butyl ester

5-(3,4-Dichloro-benzyl)-2-aza-bicyclo[2.2.2]octane

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