2-cyclopropyl-3-[(diphenylphosphoroso)methyl]-4-(4-fluorophenyl)quinoline

• ChemBase ID: 289136
• Molecular Formular: C31H25FNOP
• Molecular Mass: 477.5084642
• Monoisotopic Mass: 477.16577928
• SMILES: Fc1ccc(c2c(CP(=O)(c3ccccc3)c3ccccc3)c(C3CC3)nc3ccccc23)cc1
• Canonical SMILES: Fc1ccc(cc1)c1c(CP(=O)(c2ccccc2)c2ccccc2)c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C31H25FNOP/c32-24-19-17-22(18-20-24)30-27-13-7-8-14-29(27)33-31(23-15-16-23)28(30)21-35(34,25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-14,17-20,23H,15-16,21H2
• InChIKey: MZRARJFFURJVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-3-[(diphenylphosphoroso)methyl]-4-(4-fluorophenyl)quinoline
• IUPAC Traditional name: 2-cyclopropyl-3-[(diphenylphosphoroso)methyl]-4-(4-fluorophenyl)quinoline
• Synonyms: 2-Cyclopropyl-3-[(diphenylphosphinyl)methyl]-4-(4-fluorophenyl)quinolin

Database IDs

• CAS Number: 146578-99-6
• MDL Number: MFCD12828197
• PubChem SID: 180674667
• PubChem CID: 11049065

CALCULATED PROPERTIES

• Acid pKa: 17.07045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.6258454
• LogD (pH = 7.4): 7.6901145
• Log P: 7.691
• Molar Refractivity: 139.221 cm^3
• Polarizability: 56.81241 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%