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

• ChemBase ID: 295432
• Molecular Formular: C40H54N4O10S
• Molecular Mass: 782.94256
• Monoisotopic Mass: 782.35606495
• SMILES: COc1ccc2c(c1)c(ccn2)[C@H](C1CC2CCN1CC2C=C)O.COc1ccc2c(c1)c(ccn2)[C@@H](C1CC2CCN1CC2C=C)O.O.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.C=CC1CN2CCC1CC2[C@@H](c1ccnc2c1cc(OC)cc2)O.C=CC1CN2CCC1CC2[C@H](c1ccnc2c1cc(OC)cc2)O.O.O
• InChI: InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13?,14?,19?,20-;;;/m10.../s1
• InChIKey: ZHNFLHYOFXQIOW-PQRMZRAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (R)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol (S)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol sulfuric acid dihydrate
• IUPAC Traditional name: (R)-{5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methanol quinidine sulfuric acid dihydrate
• Synonyms: Quinine sulfate dihydrate; Quinine hemisulfate monohydrate; 半硫酸奎宁单水合物

Database IDs

• CAS Number: 6119-70-6
• EC Number: 212-359-2
• MDL Number: MFCD00150792
• Beilstein Number: 6113937
• Merck Index: 148061
• PubChem SID: 180680963
• PubChem CID: 73995042

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: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 217-218°C dec.
• Optical Rotation: -230 (c=2 in 0.1M HCl)

Safety Information

• Storage Warning: Light Sensitive
• RTECS: VA8440000
• European Hazard Symbols: X
• Risk Statements: 22-42/43
• Safety Statements: 24-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H317-H334
• GHS Precautionary statements: P285-P301+P310-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%