(2,3-dihydroxypropoxy)({5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methoxy)phosphinic acid

• ChemBase ID: 111221
• Molecular Formular: C23H31N2O7P
• Molecular Mass: 478.475201
• Monoisotopic Mass: 478.18688797
• SMILES: COc1cc2c(cc1)nccc2C(OP(=O)(O)OCC(O)CO)C1CC2CCN1CC2C=C
• Canonical SMILES: OCC(COP(=O)(OC(c1ccnc2c1cc(OC)cc2)C1CC2CCN1CC2C=C)O)O
• InChI: InChI=1S/C23H31N2O7P/c1-3-15-12-25-9-7-16(15)10-22(25)23(32-33(28,29)31-14-17(27)13-26)19-6-8-24-21-5-4-18(30-2)11-20(19)21/h3-6,8,11,15-17,22-23,26-27H,1,7,9-10,12-14H2,2H3,(H,28,29)
• InChIKey: YMQFFEYRAJSMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydroxypropoxy)({5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methoxy)phosphinic acid
• IUPAC Traditional name: 2,3-dihydroxypropoxy({5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methoxy)phosphinic acid
• Synonyms: QUININE GLYCEROPHOSPHATE

Database IDs

• CAS Number: 146-39-4
• PubChem SID: 162103049
• PubChem CID: 44135697

CALCULATED PROPERTIES

• Acid pKa: 1.6532437
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.046415698
• LogD (pH = 7.4): -0.034553282
• Log P: -0.032476112
• Molar Refractivity: 122.3036 cm^3
• Polarizability: 49.59814 Å^3
• Polar Surface Area: 121.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37-46

DETAILS

MP Biomedicals - 05218211

MP Biomedicals Rare Chemical collection