diethyl {[(2-amino-4-chlorophenyl)amino]methyl}phosphonate hydrochloride

• ChemBase ID: 84759
• Molecular Formular: C11H19Cl2N2O3P
• Molecular Mass: 329.159921
• Monoisotopic Mass: 328.05103447
• SMILES: P(=O)(CNc1ccc(cc1N)Cl)(OCC)OCC.Cl
• Canonical SMILES: CCOP(=O)(CNc1ccc(cc1N)Cl)OCC.Cl
• InChI: InChI=1S/C11H18ClN2O3P.ClH/c1-3-16-18(15,17-4-2)8-14-11-6-5-9(12)7-10(11)13;/h5-7,14H,3-4,8,13H2,1-2H3;1H
• InChIKey: FGVOGAKLYOLUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[(2-amino-4-chlorophenyl)amino]methyl}phosphonate hydrochloride
• IUPAC Traditional name: diethyl [(2-amino-4-chlorophenyl)amino]methylphosphonate hydrochloride
• Synonyms: diethyl (2-amino-4-chloroanilino)methylphosphonate hydrochloride

Database IDs

• MDL Number: MFCD01314219
• PubChem SID: 162071875
• PubChem CID: 2794903

CALCULATED PROPERTIES

• Acid pKa: 13.834413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9989533
• LogD (pH = 7.4): 2.0013182
• Log P: 2.0013485
• Molar Refractivity: 74.7955 cm^3
• Polarizability: 28.423895 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true