methyl 1-azabicyclo[2.2.2]octane-3-carboxylate hydrochloride

• ChemBase ID: 74198
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: N12CC[C@H](C(C1)C(=O)OC)CC2.Cl
• Canonical SMILES: COC(=O)C1CN2CC[C@H]1CC2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-12-9(11)8-6-10-4-2-7(8)3-5-10;/h7-8H,2-6H2,1H3;1H
• InChIKey: NDTQASSGEAZYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-azabicyclo[2.2.2]octane-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-azabicyclo[2.2.2]octane-3-carboxylate hydrochloride
• Synonyms: Methyl quinuclidine-3-carboxylate hydrochloride

Database IDs

• CAS Number: 54954-73-3
• MDL Number: MFCD01073582
• PubChem SID: 162039117
• PubChem CID: 24721307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.664633
• LogD (pH = 7.4): -0.9671176
• Log P: 0.37856784
• Molar Refractivity: 45.8021 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

• Melting Point: 169-172°C

Safety Information

• Storage Warning: Irritant