diethyl (4-aminophenyl)phosphonate

• ChemBase ID: 74901
• Molecular Formular: C10H16NO3P
• Molecular Mass: 229.212701
• Monoisotopic Mass: 229.08678001
• SMILES: P(=O)(c1ccc(cc1)N)(OCC)OCC
• Canonical SMILES: CCOP(=O)(c1ccc(cc1)N)OCC
• InChI: InChI=1S/C10H16NO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
• InChIKey: OIGQTUBEBRLSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (4-aminophenyl)phosphonate
• IUPAC Traditional name: diethyl 4-aminophenylphosphonate
• Synonyms: Diethyl(4-aminophenyl)phosphonate

Database IDs

• MDL Number: MFCD00272195
• PubChem SID: 162039819
• PubChem CID: 273213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8353183
• LogD (pH = 7.4): 1.8359914
• Log P: 1.836
• Molar Refractivity: 60.4086 cm^3
• Polarizability: 23.489285 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Moisture Sensitive