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

• ChemBase ID: 102986
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: COc1cc2c(ccnc2cc1)C(O)C1CC2CCN1CC2C=C
• Canonical SMILES: C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
• InChI: InChI=1S/C20H24N2O2/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
• InChIKey: LOUPRKONTZGTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol
• IUPAC Traditional name: quinidine, dihydrate
• Synonyms: QUININE; Cin-Quin; Conchinin; Conquinine; 6'-Methoxycinchonan-9-ol; alpha-(6-Methoxy-4-Quinolyl)-5-Vinyl-2-Quinuclidinemethanol; Quniacridine; (+)-Quinidine; beta-Quinine; QUINIDINE FREE BASE ANHYDROUS

Database IDs

• CAS Number: 130-95-0; 56-54-2
• EC Number: 205-003-2; 200-279-0
• PubChem SID: 162090782
• PubChem CID: 1065

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

Physical Property

• Melting Point: 174-175 °C; 177
• Boiling Point: 168 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C); Room Temperature (15-30°C), Protect from light
• RTECS: VA4725000; VA6020000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 1544
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:22-36/37/38; R:25
• Safety Statements: S:25-26-36/37/39; S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

DETAILS

MP Biomedicals - 02150152

Free Base
Antimalarial, also used as a resolving agent

MP Biomedicals - 02156483

Free Base
Anhydrous
Crystalline