(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid

Base Information

• Chemical Name: (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid
• CAS No.: 109583-12-2
• Molecular Formula: C₈H₁₃NO₂
• Molecular Weight: 155.197
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID70446330
• Nikkaji Number: J750.147A,J772.988J
• Mol file: 109583-12-2.mol

Synonyms:109583-12-2;(3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid;(S)-2-Azabicyclo[2.2.2]octane-3-carboxylic acid;2-Azabicyclo[2.2.2]octane-3-carboxylicacid,(3S)-(9CI);1212823-75-0;SCHEMBL4661957;DTXSID70446330;YDIUZWIFYIATRZ-AHXFUIDQSA-N;MFCD23105892;AKOS026740758;AS-50601;BS-42812;CS-0053276;EN300-58650;P10684;P18984;2-Azabicyclo[2.2.2]octane-3alpha-carboxylic acid;A894996;rel-(S)-2-Azabicyclo[2.2.2]octane-3-carboxylicacid;rel-(S)-2-Azabicyclo[2.2.2]octane-3-carboxylic acid;(1alpha,4alpha)-2-Azabicyclo[2.2.2]octane-3alpha-carboxylic acid;(1R,3S,4S)-2-AZABICYCLO[2.2.2]OCTANE-3-CARBOXYLIC ACID

Chemical Property of (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.518
• Boiling Point: 304.3°Cat760mmHg
• PKA: 2.50±0.20(Predicted)
• Flash Point: 137.9°C
• PSA: 49.33000
• Density: 1.182g/cm³
• LogP: 0.93040
• Storage Temp.: 2-8°C
• XLogP3: -1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 155.094628657
• Heavy Atom Count: 11
• Complexity: 173

Purity/Quality:

99%, ^*data from raw suppliers

(3S)-2-Azabicyclo[2.2.2]octane-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2CCC1C(N2)C(=O)O
• Isomeric SMILES: C1CC2CCC1[C@H](N2)C(=O)O

Technology Process of (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid

There total 2 articles about (3S)-2-azabicyclo[2.2.2]octane-3-carboxylic acid 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%

2-(1-(R)-phenethyl)-2-(S)-azabicyclo[2.2.2]oct-5-ene-3-carboxylic acid benzyl ester → (3S)-2-azabicyclo<2.2.2>octane-3-carboxylic acid (109583-12-2)

Guidance literature:

With hydrogen; 5%-palladium/activated carbon; In methanol; water; for 2h; under 2327.23 Torr;

Reference yield:

2-phenyl-tetrahydro-5,8-ethano-imidazo[1,5-a]pyridine-1,3-dione (83029-36-1) → (3S)-2-azabicyclo<2.2.2>octane-3-carboxylic acid (109583-12-2) + (R)-2-Aza-bicyclo[2.2.2]octane-3-carboxylic acid (146144-65-2)

Guidance literature:

With sodium hydroxide; In methanol; for 24h; Yield given. Yields of byproduct given; Heating;

DOI:10.1016/S0040-4039(00)60190-9

Reference yield:

(3S)-2-azabicyclo<2.2.2>octane-3-carboxylic acid (109583-12-2) → 4-Phenyl-1-[(S)-3-(thiophene-2-carbonyl)-2-aza-bicyclo[2.2.2]oct-2-yl]-butan-1-one

Guidance literature:

Multi-step reaction with 4 steps

1: ClCOOEt, aq. NH₃

3: pyridine, POCl₃

4: 13 percent / tetrahydrofuran / Ambient temperature

With pyridine; ammonium hydroxide; chloroformic acid ethyl ester; trichlorophosphate; In tetrahydrofuran;

DOI:10.1021/jm950858c

upstream raw materials:

2-phenyl-tetrahydro-5,8-ethano-imidazo[1,5-a]pyridine-1,3-dione

Downstream raw materials:

(2S)-3-tert-butoxycarbonyl-3-azabicyclo[2.2.2]octane-2-carboxylic acid

(S)-2-Aza-bicyclo[2.2.2]octane-3-carboxylic acid amide

(S)-2-(4-Phenyl-butyryl)-2-aza-bicyclo[2.2.2]octane-3-carbonitrile

(S)-2-(4-Phenyl-butyryl)-2-aza-bicyclo[2.2.2]octane-3-carboxylic acid amide

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