3-Ethynyl-1-azabicyclo[2.2.2]octan-3-ol

Base Information

• Chemical Name: 3-Ethynyl-1-azabicyclo[2.2.2]octan-3-ol
• CAS No.: 19817-07-3
• Molecular Formula: C9H13NO
• Molecular Weight: 151.208
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50394209
• Mol file: 19817-07-3.mol

Synonyms:3-ethynyl-1-azabicyclo[2.2.2]octan-3-ol;19817-07-3;3-ethynylquinuclidin-3-ol;3-ethynyl-3-quinuclidinol;3-ethynyl-3-hydroxyquinuclidine;1-Azabicyclo[2.2.2]octan-3-ol, 3-ethynyl- (9CI);SCHEMBL3757529;3-ethynyl-3-hydroxy-quinuclidine;DTXSID50394209;YRTHQTAVIFQEEG-UHFFFAOYSA-N;HMS1617E22;MFCD13181574;STK729159;(+) 3-ethynyl-3-hydroxyquinuclidine;(+)-3-ethynyl-3-hydroxyquinuclidine;(-)-3-ethynyl-3-hydroxyquinuclidine;AKOS005528407;(+/-)-3-ethynyl-3-hydroxyquinuclidine;AS-65036;CS-0129604;EN300-1215728;F2147-8521

Chemical Property of 3-Ethynyl-1-azabicyclo[2.2.2]octan-3-ol

Chemical Property:

• Melting Point: 159-160 °C
• Boiling Point: 227.1±33.0 °C(Predicted)
• PKA: 12.79±0.20(Predicted)
• PSA: 23.47000
• Density: 1.16±0.1 g/cm3(Predicted)
• LogP: 0.01420
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.099714038
• Heavy Atom Count: 11
• Complexity: 209

Purity/Quality:

97% ^*data from raw suppliers

3-Ethynylquinuclidin-3-ol 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1(CN2CCC1CC2)O

Technology Process of 3-Ethynyl-1-azabicyclo[2.2.2]octan-3-ol

There total 12 articles about 3-Ethynyl-1-azabicyclo[2.2.2]octan-3-ol 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: 43.0%

3-[(trimethylsilyl)ethynyl]quinuclidin-3-ol (856677-58-2) → 3-ethynyl-3-hydroxyquinuclidine (19817-07-3)

Guidance literature:

With potassium carbonate; In methanol; for 3h;

Reference yield:

oil containing(-)-3-ethynyl-3-butyryloxyquinuclidine + 3-ethynylquinuclidin-3-ol O-butyrate ester (160127-73-1) → 3-ethynyl-3-hydroxyquinuclidine (19817-07-3)

Guidance literature:

With potassium hydroxide; sodium hydroxide; pig liver esterase; In methanol; aqueous ammonium sulphate; water;

Reference yield:

3-ethynylquinuclidin-3-ol O-butyrate ester (160127-73-1) → 3-ethynyl-3-hydroxyquinuclidine (19817-07-3)

Guidance literature:

With potassium hydroxide; sodium hydroxide; pig liver esterase; In methanol; aqueous ammonium sulphate; water;

upstream raw materials:

acetylene

3-Quinuclidinone

ammonia

trimethylsilylacetylene

Downstream raw materials:

3-[4-Benzyl-2-(3-hydroxy-1-butynyl)-5-pyridyl]ethynyl-3-quinuclidinol

3-[4-Benzyl-2-(3-hydroxybutyl)-5-pyridyl]ethynyl-3-quinuclidinol

3-fluoro-3-(1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)quinuclidine

3-(1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)quinuclidin-3-ol