(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride

• ChemBase ID: 287479
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: Cl.[C@H](O)(c1ccnc2ccc(OC)cc12)[C@H]1C[C@@H]2CCN1C[C@@H]2C=C
• Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O.Cl
• InChI: InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19+,20-;/m0./s1
• InChIKey: LBSFSRMTJJPTCW-VJAUXQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride
• IUPAC Traditional name: (+)-quinidine hydrochloride
• Synonyms: Quinine hydrochloride

Database IDs

• CAS Number: 130-89-2
• MDL Number: MFCD00078498
• PubChem SID: 180673010
• PubChem CID: 11639099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7213722
• LogD (pH = 7.4): 0.863951
• Log P: 2.513464
• Molar Refractivity: 94.6936 cm^3
• Polarizability: 38.350784 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.892048

PROPERTIES

Product Information

• Purity: 95+%