1-azabicyclo[2.2.2]octan-3-yl benzoate

• ChemBase ID: 179821
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(=O)(OC1CN2CC[C@H]1CC2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC1CN2CC[C@H]1CC2
• InChI: InChI=1S/C14H17NO2/c16-14(12-4-2-1-3-5-12)17-13-10-15-8-6-11(13)7-9-15/h1-5,11,13H,6-10H2
• InChIKey: AHKAOMZZTQULDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-yl benzoate
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-yl benzoate
• Synonyms: 3-Benzoyloxyquinoline; Oxilidin; Oxylidine; Benzoclidine

Database IDs

• CAS Number: 16852-81-6
• PubChem SID: 164235731
• PubChem CID: 65630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7784495
• LogD (pH = 7.4): 0.87038696
• Log P: 2.3523717
• Molar Refractivity: 66.0536 cm^3
• Polarizability: 25.864534 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Parasympathomimetic

Product Information

• Application(s): Antihypertensive; Sedative

REFERENCES

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• Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 1, 592B, (nmr)
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• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, AAE250; QVA000; QWJ000