1-azabicyclo[2.2.2]octan-3-yl acetate hydrochloride

• ChemBase ID: 86837
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: N12CCC(CC1)C(C2)OC(=O)C.Cl
• Canonical SMILES: CC(=O)OC1CN2CCC1CC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-7(11)12-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-6H2,1H3;1H
• InChIKey: LWWSARSTZGNKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-yl acetate hydrochloride
• IUPAC Traditional name: aceclidine hydrochloride
• Synonyms: 3-Acetoxyquinuclidine hydrochloride; Aceclidine hydrochloride; 1-Azabicyclo[2.2.2]oct-3-yl acetate hydrochloride; 3-Acetyloxy-1-azabicyclo[2,2,2]octane Hydrochloride; Glaucostat; Acetate-3-quinuclidinol Hydrochloride; Aceclidine Hydrochloride

Database IDs

• CAS Number: 6109-70-2
• MDL Number: MFCD00136230
• PubChem SID: 162073953
• PubChem CID: 170367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9803638
• LogD (pH = 7.4): -1.4757626
• Log P: 0.29819736
• Molar Refractivity: 45.3831 cm^3
• Polarizability: 18.148947 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 172-175°C; 172-175°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Moisture Sensitive/Store at -20°C

DETAILS

Apollo Scientific Ltd - OR3000T

Aceclidine is a synthetic analogue of arecoline, a natural cholinomimetic alkaloid.

Toronto Research Chemicals - A130000

Aceclidine is a synthetic analogue of Arecoline, a natural cholinomimetic alkaloid. Aceclidine acts as an agonist at cholinergic receptors and has therapeutic use to reduce intraocular pressure in glaucoma.

REFERENCES

• Hubbard, W. C., et al.: Ophthalmol., 210, 303 (1996)
• Romano, J.H., et al.: Br. J. Ophthalmol., 54, 510 (1996)