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

• ChemBase ID: 110415
• Molecular Formular: C19H23ClN2O
• Molecular Mass: 330.85172
• Monoisotopic Mass: 330.14989105
• SMILES: Cl.OC(C1CC2CCN1CC2C=C)c1ccnc2c1cccc2
• Canonical SMILES: C=CC1CN2CCC1CC2C(c1ccnc2c1cccc2)O.Cl
• InChI: InChI=1S/C19H22N2O.ClH/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1H
• InChIKey: IMUHWLVEEVGMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(quinolin-4-yl)methanol hydrochloride
• IUPAC Traditional name: cinchonine sulfate hydrochloride
• Synonyms: CINCHONINE HYDROCHLORIDE

Database IDs

• CAS Number: 5949-11-1
• PubChem SID: 162096437
• PubChem CID: 3035282

CALCULATED PROPERTIES

• Acid pKa: 13.8773155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60487753
• LogD (pH = 7.4): 0.92435837
• Log P: 2.6711352
• Molar Refractivity: 88.2304 cm^3
• Polarizability: 35.8717 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214916

MP Biomedicals Rare Chemical collection