CAS 1619-34-7|1-azabicyclo[2.2.2]octan-3-ol|1-azabicyclo 2.2.2 octan-3-ol|Quinuclidin-3-ol|3-Hydroxyquinuclidine 98%|1-Azabicyclo[2.2.2]octan-3-ol|3-HYDROXYQUINUCLIDINE|3-Quinuclidinol|3-Quinuclidin...

General Information

Structure

Molecular Formula

C₇H₁₃NO

Molecular Mass

127.18422

Exact Mass

127.09971404

Charge

InChI

InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2

InChIKey

IVLICPVPXWEGCA-UHFFFAOYSA-N

Canonic Smiles

OC1CN2CCC1CC2

Isomeric Smiles

N12CCC(C(C1)O)CC2

Calculated Properties

JChem

Acid pKa

14.57555

H Acceptors

H Donor

LogD (pH = 5.5)

-3.391622

LogD (pH = 7.4)

-1.8484352

Log P

-0.14292806

Molar Refractivity

36.2316

Polarizability

14.310322

Polar Surface Area

23.47

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

1-azabicyclo[2.2.2]octan-3-ol

IUPAC Traditional name

1-azabicyclo 2.2.2 octan-3-ol

Synonyms

Quinuclidin-3-ol3-Hydroxyquinuclidine 98%1-Azabicyclo[2.2.2]octan-3-ol3-HYDROXYQUINUCLIDINE3-Quinuclidinol3-Hydroxyquinuclidine3-Quinuclidinol3-喹核醇1-azabicyclo[2.2.2]octan-3-ol

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

Merck Index

Beilstein Number

PubChem CID

PubChem SID

Registration numbers

Properties

Physical Property

220-223°C

223 - 224°C

217-224°C

-0.159

Product Information

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95%

98+%

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02151313

Crystalline

Molecule Details

References

PubChem Literature

From Data Sources

• Superior catalyst for the Baylis-Hillman reaction: the addition of acrylic esters to aldehydes, often very slow (4-7 days) with the usual catalyst 1,4-Diazabicyclo[2.2.2]octane, A14003, is much faster (<1 day) in the presence of quinuclidinol: Synth. Commun., 18, 495 (1988); Tetrahedron Lett., 32, 5611 (1991). For more recent discussion and methodology, see: J. Org. Chem., 67, 510 (2002); 68, 692 (2003). For reviews of the Baylis-Hillman reaction, see: Tetrahedron, 44, 4653 (1988); 52, 8001 (1996). The rate of addition of enones to aldehydes is similarly enhanced: Synth. Commun., 18, 495 (1988); 19, 959 (1989).

• Reagent for selective cleavage of ?-keto esters to ketones in high yield: Synth. Commun., 5, 341 (1975). Geminal diesters are converted to monoesters in high yield under similar conditions: J. Org. Chem., 41, 208 (1976).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

1-azabicyclo[2.2.2]octan-3-ol

IUPAC Traditional name

1-azabicyclo 2.2.2 octan-3-ol

Synonyms

Quinuclidin-3-ol3-Hydroxyquinuclidine 98%1-Azabicyclo[2.2.2]octan-3-ol3-HYDROXYQUINUCLIDINE3-Quinuclidinol3-Hydroxyquinuclidine3-Quinuclidinol3-喹核醇1-azabicyclo[2.2.2]octan-3-ol

Registration numbers

CAS Number

MDL Number

EC Number

Merck Index

Beilstein Number

PubChem CID