(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol; sulfuric acid

• ChemBase ID: 107270
• Molecular Formular: C19H24N2O5S
• Molecular Mass: 392.46926
• Monoisotopic Mass: 392.14059288
• SMILES: OS(=O)(=O)O.O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccccc12
• Canonical SMILES: OS(=O)(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O
• InChI: InChI=1S/C19H22N2O.H2O4S/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;1-5(2,3)4/h2-7,9,13-14,18-19,22H,1,8,10-12H2;(H2,1,2,3,4)/t13-,14-,18-,19+;/m0./s1
• InChIKey: KFHZMXDENPHHOU-YYXOUSRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol; sulfuric acid
• IUPAC Traditional name: cinchonidine; sulfuric acid
• Synonyms: CINCHONIDINE SULFATE

Database IDs

• CAS Number: 524-61-8
• EC Number: 208-362-3
• PubChem SID: 162093366
• PubChem CID: 101743

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 - 05203154

MP Biomedicals Rare Chemical collection