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

• ChemBase ID: 111027
• Molecular Formular: C20H25N2O5P
• Molecular Mass: 404.396661
• Monoisotopic Mass: 404.15010854
• SMILES: COc1ccc2nccc(C(OP(=O)(O)O)C3CC4CCN3CC4C=C)c2c1
• Canonical SMILES: C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)OP(=O)(O)O
• InChI: InChI=1S/C20H25N2O5P/c1-3-13-12-22-9-7-14(13)10-19(22)20(27-28(23,24)25)16-6-8-21-18-5-4-15(26-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3,(H2,23,24,25)
• InChIKey: UMSGSCJRHFTEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methoxy)phosphonic acid
• IUPAC Traditional name: {5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl}(6-methoxyquinolin-4-yl)methoxyphosphonic acid
• Synonyms: QUININE PHOSPHATE

Database IDs

• PubChem SID: 162106444
• PubChem CID: 44135698

CALCULATED PROPERTIES

• Acid pKa: 1.4374192
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8522328
• LogD (pH = 7.4): -0.054708768
• Log P: 0.84980786
• Molar Refractivity: 105.5665 cm^3
• Polarizability: 42.55419 Å^3
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 6
• 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 - 05217465

MP Biomedicals Rare Chemical collection