(diphenylphosphoroso)(pyridin-4-yl)methanol

• ChemBase ID: 80822
• Molecular Formular: C18H16NO2P
• Molecular Mass: 309.298901
• Monoisotopic Mass: 309.09186539
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccncc1)O
• Canonical SMILES: OC(P(=O)(c1ccccc1)c1ccccc1)c1ccncc1
• InChI: InChI=1S/C18H16NO2P/c20-18(15-11-13-19-14-12-15)22(21,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,18,20H
• InChIKey: JFXLXFTYJYSKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(pyridin-4-yl)methanol
• IUPAC Traditional name: (diphenylphosphoroso)(pyridin-4-yl)methanol
• Synonyms: (diphenylphosphoryl)(4-pyridyl)methanol

Database IDs

• MDL Number: MFCD00118221
• PubChem SID: 162067941
• PubChem CID: 317139

CALCULATED PROPERTIES

• Acid pKa: 12.601348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0497162
• LogD (pH = 7.4): 3.149429
• Log P: 3.1509
• Molar Refractivity: 86.8672 cm^3
• Polarizability: 34.489082 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true