{[(2-amino-4-chlorophenyl)amino]methyl}(ethoxy)phosphinic acid hydrochloride

• ChemBase ID: 85125
• Molecular Formular: C9H15Cl2N2O3P
• Molecular Mass: 301.106761
• Monoisotopic Mass: 300.01973434
• SMILES: P(=O)(CNc1ccc(cc1N)Cl)(O)OCC.Cl
• Canonical SMILES: CCOP(=O)(CNc1ccc(cc1N)Cl)O.Cl
• InChI: InChI=1S/C9H14ClN2O3P.ClH/c1-2-15-16(13,14)6-12-9-4-3-7(10)5-8(9)11;/h3-5,12H,2,6,11H2,1H3,(H,13,14);1H
• InChIKey: RPSKGUKEKBOSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-amino-4-chlorophenyl)amino]methyl}(ethoxy)phosphinic acid hydrochloride
• IUPAC Traditional name: [(2-amino-4-chlorophenyl)amino]methyl(ethoxy)phosphinic acid hydrochloride
• Synonyms: ethyl hydrogen [(2-amino-4-chloroanilino)methyl]phosphonate hydrochloride

Database IDs

• MDL Number: MFCD00277745
• PubChem SID: 162072241
• PubChem CID: 2795150

CALCULATED PROPERTIES

• Acid pKa: 1.4967903
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0887698
• LogD (pH = 7.4): -1.2001235
• Log P: 0.27129883
• Molar Refractivity: 65.5646 cm^3
• Polarizability: 24.539326 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true