diethyl [2-(aminomethyl)phenyl]phosphonate

• ChemBase ID: 798930
• Molecular Formular: C11H18NO3P
• Molecular Mass: 243.239281
• Monoisotopic Mass: 243.10243007
• SMILES: P(=O)(OCC)(OCC)c1c(cccc1)CN
• Canonical SMILES: CCOP(=O)(c1ccccc1CN)OCC
• InChI: InChI=1S/C11H18NO3P/c1-3-14-16(13,15-4-2)11-8-6-5-7-10(11)9-12/h5-8H,3-4,9,12H2,1-2H3
• InChIKey: VSISLYYGGKIMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [2-(aminomethyl)phenyl]phosphonate
• IUPAC Traditional name: diethyl 2-(aminomethyl)phenylphosphonate
• Synonyms: Diethyl 2-(aminomethyl)phenylphosphonate

Database IDs

• CAS Number: 65538-42-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4554398
• LogD (pH = 7.4): 0.08748746
• Log P: 1.7364
• Molar Refractivity: 64.1816 cm^3
• Polarizability: 25.695976 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%