oxalic acid diethyl (2-aminoethyl)phosphonate

• ChemBase ID: 74896
• Molecular Formular: C8H18NO7P
• Molecular Mass: 271.204781
• Monoisotopic Mass: 271.08208855
• SMILES: P(=O)(OCC)(OCC)CCN.OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCP(=O)(OCC)OCC
• InChI: InChI=1S/C6H16NO3P.C2H2O4/c1-3-9-11(8,6-5-7)10-4-2;3-1(4)2(5)6/h3-7H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: YWTBOEJNYKHJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid diethyl (2-aminoethyl)phosphonate
• IUPAC Traditional name: oxalic acid diethyl 2-aminoethylphosphonate
• Synonyms: 2-(Diethoxyphosphoryl)ethylamine oxalate; Diethyl (2-aminoethyl)phosphonate ethanedioate; Diethyl(2-aminoethyl)phosphonate oxalate

Database IDs

• CAS Number: 203192-98-7
• MDL Number: MFCD00800256
• PubChem SID: 162039814
• PubChem CID: 2733595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4662821
• LogD (pH = 7.4): -3.218643
• Log P: -0.25777593
• Molar Refractivity: 43.7134 cm^3
• Polarizability: 18.032587 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-141°C

Safety Information

• Storage Warning: Irritant