(3R)-1-azabicyclo[2.2.2]octan-3-yl acetate hydrochloride

• ChemBase ID: 153263
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: CC(=O)O[C@@H]1[C@H]2CCN(C1)CC2.Cl
• Canonical SMILES: CC(=O)O[C@H]1CN2CC[C@H]1CC2.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/t9-;/m0./s1
• InChIKey: LWWSARSTZGNKGV-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-1-azabicyclo[2.2.2]octan-3-yl acetate hydrochloride
• IUPAC Traditional name: (3R)-1-azabicyclo[2.2.2]octan-3-yl acetate hydrochloride
• Synonyms: 1-Azabicyclo[2.2.2]oct-3-yl acetate hydrochloride; 3-Acetoxyquinuclidine hydrochloride; Aceclidine hydrochloride

Database IDs

• CAS Number: 6109-70-2
• PubChem SID: 162247402
• PubChem CID: 12265350

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: H2O: ≥15 mg/mL at ~60 °C
• Apperance: white to tan powder

Safety Information

• Storage Condition: desiccated
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C9H15NO2 · HCl

DETAILS

Sigma Aldrich - SML0180

Biochem/physiol Actions
Aceclidine is a non-selective muscarinic acetylcholine receptor partial agonist that is effective in reducing intraocular pressure.