oxalic acid diethyl (aminomethyl)phosphonate

• ChemBase ID: 74900
• Molecular Formular: C7H16NO7P
• Molecular Mass: 257.178201
• Monoisotopic Mass: 257.06643849
• SMILES: OC(=O)C(=O)O.P(=O)(OCC)(OCC)CN
• Canonical SMILES: OC(=O)C(=O)O.NCP(=O)(OCC)OCC
• InChI: InChI=1S/C5H14NO3P.C2H2O4/c1-3-8-10(7,5-6)9-4-2;3-1(4)2(5)6/h3-6H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: OVHZWLGNOJBTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid diethyl (aminomethyl)phosphonate
• IUPAC Traditional name: oxalic acid diethyl aminomethylphosphonate
• Synonyms: Diethyl (aminomethyl)phosphonate ethanedioate; Diethyl (aminomethyl)phosphonate oxalate

Database IDs

• CAS Number: 117196-73-3
• MDL Number: MFCD00800255
• PubChem SID: 162039818
• PubChem CID: 2733594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6606627
• LogD (pH = 7.4): -0.97101885
• Log P: 0.0675438
• Molar Refractivity: 38.9573 cm^3
• Polarizability: 16.208685 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-126°C

Safety Information

• Storage Warning: Irritant