{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol hydrate hydrochloride

• ChemBase ID: 104583
• Molecular Formular: C20H27ClN2O3
• Molecular Mass: 378.89298
• Monoisotopic Mass: 378.17102041
• SMILES: O.Cl.COc1cc2c(ccnc2cc1)C(O)C1CC2CCN1CC2C=C
• Canonical SMILES: C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O.O.Cl
• InChI: InChI=1S/C20H24N2O2.ClH.H2O/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;1H2
• InChIKey: SGVZDMWHXVXUBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol hydrate hydrochloride
• IUPAC Traditional name: hydrate quinidine, dihydrate hydrochloride
• Synonyms: QUINIDINE HYDROCHLORIDE MONOHYDRATE

Database IDs

• CAS Number: 6151-40-2
• PubChem SID: 162091676
• PubChem CID: 24211925

CALCULATED PROPERTIES

• Acid pKa: 13.892048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7213722
• LogD (pH = 7.4): 0.863951
• Log P: 2.513464
• Molar Refractivity: 94.693596 cm^3
• Polarizability: 38.350784 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light

DETAILS

MP Biomedicals - 02156484

Hydrochloride
Monohydrate
Crystalline