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

• ChemBase ID: 104584
• Molecular Formular: C20H29ClN2O4
• Molecular Mass: 396.90826
• Monoisotopic Mass: 396.1815851
• SMILES: O.O.Cl.COc1cc2c(cc1)nccc2C(O)C1CC2CCN1CC2C=C
• Canonical SMILES: C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O.O.O.Cl
• InChI: InChI=1S/C20H24N2O2.ClH.2H2O/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;2*1H2
• InChIKey: MPQKYZPYCSTMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol dihydrate hydrochloride
• IUPAC Traditional name: dihydrate quinidine, dihydrate hydrochloride
• Synonyms: Quinine Monohydrochloride Dihydrate; Chinimetten; Chininhydrochlorid; (8.alpha., 9R)-6'-Methoxycinchonan-9-ol monohydrochloride; Quinine muriate; Quinne hydrochloride; QUININE HYDROCHLORIDE

Database IDs

• CAS Number: 6119-47-7
• EC Number: 205-001-1
• PubChem SID: 162091832
• PubChem CID: 21954274

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: 94.6936 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: 115-116°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: VA7700000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37-46

DETAILS

MP Biomedicals - 02156486

Hydrochloride
Crystalline