2-hydroxybenzoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol

• ChemBase ID: 111024
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: COc1cc2c(ccnc2cc1)C(O)C1CC2CCN1CC2C=C.OC(=O)c1ccccc1O
• Canonical SMILES: OC(=O)c1ccccc1O.C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O2.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-4,8H,(H,9,10)
• InChIKey: MAYUSTFJKJSJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzoic acid; {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: salicyclic acid quinidine, dihydrate
• Synonyms: QUININE SALICYLATE

Database IDs

• CAS Number: 750-90-3
• EC Number: 212-027-7
• PubChem SID: 162097059
• PubChem CID: 24213261

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: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05217455

MP Biomedicals Rare Chemical collection