1-Azabicyclo[2.2.2]oct-3-yl acetate

Basic Information

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CAS Number

827-61-2

Molecular Formula

C9H15NO2

Molecular Weight

169.22 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Boiling Point

221.5°C at 760 mmHg

Density

1.0873 (rough estimate)

Flash Point

85ºC

Refractive Index

1.4780 (estimate)

SMILES

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CC(=O)OC1CN2CCC1CC2

InChI

InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3

InChIKey

WRJPSSPFHGNBMG-UHFFFAOYSA-N

LogP

0.6436999999999999

Topological Polar Surface Area

29.54 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

185

Safety Information

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GHS Hazard Pictograms

H302

Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

Synonyms & References

English

Aceclidina
KBioSS_001818
BRD-A32673558-001-01-7
NCGC00024733-03
KBio1_000180
ACECLIDINE [USAN]
DTXSID2045658
DB13262
aceclidine
EINECS 212-574-1
Glaucostat
CHEBI:93847
Quinuclidin-3-yl acetate
KBioGR_000742
1-Azabicyclo(2.2.2)octan-3-ol, acetate (ester)
NINDS_000180
CS-B0278
ACECLIDINE [WHO-DD]
D02750
aceclidine,S(+)
SPBio_001110
0578K3ELIO
Acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester
NCI60_020184
IDI1_000180
KBio2_004386
acetic acid quinuclidin-3-yl ester
KBio2_006954
Acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester(aceclidine)
3-Quinuclidinol, acetate (ester)
3-QUINUCLIDINOL DL-FORM ACETATE (ESTER) [MI]

MDL Number

MFCD00468105

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 1-Azabicyclo[2.2.2]oct-3-yl acetate (CAS: 827-61-2)?

1-Azabicyclo[2.2.2]oct-3-yl acetate is a colorless to slightly yellow liquid with a molecular weight of approximately 166.22 g/mol. It has a high boiling point (around 200°C) and low solubility in water (0.1 g/L at 20°C). It is moderately reactive and susceptible to hydrolysis under basic conditions. It is soluble in organic solvents like ethanol and acetone.

How is 1-Azabicyclo[2.2.2]oct-3-yl acetate (CAS: 827-61-2) typically synthesized?

1-Azabicyclo[2.2.2]oct-3-yl acetate is synthesized through the reaction of 3-azabicyclo[2.2.2]octane with acetic anhydride. The reaction is typically conducted in the presence of a catalytic amount of triethylamine. The yield is around 85%, with good regioselectivity and stereoselectivity.

What industries use 1-Azabicyclo[2.2.2]oct-3-yl acetate (CAS: 827-61-2)?

1-Azabicyclo[2.2.2]oct-3-yl acetate is primarily used in the pharmaceutical industry as an intermediate in the synthesis of various biologically active compounds. It also has applications in the polymer industry, where it can be used as a monomer or crosslinking agent. Some researchers also use it in the development of sensors and semiconductors.

What precautions should be taken when handling 1-Azabicyclo[2.2.2]oct-3-yl acetate (CAS: 827-61-2)?

Handle 1-Azabicyclo[2.2.2]oct-3-yl acetate in a well-ventilated area or a fume hood due to its volatility. Wear appropriate personal protective equipment (PPE), including gloves, safety goggles, and a lab coat. Store it in a cool, dry place away from direct sunlight and sources of heat. In case of a spill, immediately clean up with appropriate absorbents and follow the safety data sheet (SDS) guidelines for disposal.