4-chloro-2-[(diphenylphosphoroso)[(3-methylpyridin-2-yl)amino]methyl]phenol

• ChemBase ID: 80808
• Molecular Formular: C25H22ClN2O2P
• Molecular Mass: 448.881141
• Monoisotopic Mass: 448.11074226
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(ccc1O)Cl)Nc1ncccc1C
• Canonical SMILES: Clc1ccc(c(c1)C(P(=O)(c1ccccc1)c1ccccc1)Nc1ncccc1C)O
• InChI: InChI=1S/C25H22ClN2O2P/c1-18-9-8-16-27-24(18)28-25(22-17-19(26)14-15-23(22)29)31(30,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-17,25,29H,1H3,(H,27,28)
• InChIKey: GZYQHNMOZYRGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(diphenylphosphoroso)[(3-methylpyridin-2-yl)amino]methyl]phenol
• IUPAC Traditional name: 4-chloro-2-[(diphenylphosphoroso)[(3-methylpyridin-2-yl)amino]methyl]phenol
• Synonyms: 4-chloro-2-{(diphenylphosphoryl)[(3-methyl-2-pyridyl)amino]methyl}phenol

Database IDs

• MDL Number: MFCD00118083
• PubChem SID: 162067928
• PubChem CID: 2776620

CALCULATED PROPERTIES

• Acid pKa: 8.536154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.7213964
• LogD (pH = 7.4): 6.7053633
• Log P: 6.7361
• Molar Refractivity: 126.9981 cm^3
• Polarizability: 48.81767 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false