(diphenylphosphoroso)(pyridin-2-yl)methanol

• ChemBase ID: 80835
• Molecular Formular: C18H16NO2P
• Molecular Mass: 309.298901
• Monoisotopic Mass: 309.09186539
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ncccc1)O
• Canonical SMILES: OC(P(=O)(c1ccccc1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C18H16NO2P/c20-18(17-13-7-8-14-19-17)22(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,18,20H
• InChIKey: URNAXILXPISJJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(pyridin-2-yl)methanol
• IUPAC Traditional name: (diphenylphosphoroso)(pyridin-2-yl)methanol
• Synonyms: (Diphenylphosphoryl)(pyridin-2-yl)methanol

Database IDs

• MDL Number: MFCD00118263
• PubChem SID: 162067954
• PubChem CID: 2776643

CALCULATED PROPERTIES

• Acid pKa: 12.117545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3990736
• LogD (pH = 7.4): 3.425247
• Log P: 3.4256
• Molar Refractivity: 86.4201 cm^3
• Polarizability: 34.49083 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful