diphenyl (1-amino-2-phenylethyl)phosphonate hydrochloride

• ChemBase ID: 79885
• Molecular Formular: C20H21ClNO3P
• Molecular Mass: 389.812401
• Monoisotopic Mass: 389.09475785
• SMILES: P(=O)(Oc1ccccc1)(Oc1ccccc1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(P(=O)(Oc1ccccc1)Oc1ccccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H20NO3P.ClH/c21-20(16-17-10-4-1-5-11-17)25(22,23-18-12-6-2-7-13-18)24-19-14-8-3-9-15-19;/h1-15,20H,16,21H2;1H
• InChIKey: QASSQNFAQQHNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl (1-amino-2-phenylethyl)phosphonate hydrochloride
• IUPAC Traditional name: diphenyl 1-amino-2-phenylethylphosphonate hydrochloride
• Synonyms: alpha-(Diphenoxyphosphoryl)phenethylamine; Diphenyl (1-amino-2-phenylethyl)phosphonate hydrochloride

Database IDs

• MDL Number: MFCD09998735
• PubChem SID: 162044648
• PubChem CID: 44118849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9116931
• LogD (pH = 7.4): 3.62686
• Log P: 4.542381
• Molar Refractivity: 98.328 cm^3
• Polarizability: 39.345913 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant