oxalic acid diethyl (3-aminopropyl)phosphonate

• ChemBase ID: 74902
• Molecular Formular: C9H20NO7P
• Molecular Mass: 285.231361
• Monoisotopic Mass: 285.09773862
• SMILES: OC(=O)C(=O)O.P(=O)(OCC)(OCC)CCCN
• Canonical SMILES: OC(=O)C(=O)O.NCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C7H18NO3P.C2H2O4/c1-3-10-12(9,11-4-2)7-5-6-8;3-1(4)2(5)6/h3-8H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: UHYZWFFFPJEMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid diethyl (3-aminopropyl)phosphonate
• IUPAC Traditional name: oxalic acid diethyl 3-aminopropylphosphonate
• Synonyms: Diethyl (3-aminoprop-1-yl)phosphonate oxalate 90%; Diethyl (3-aminoprop-1-yl)phosphonate oxalate 98%

Database IDs

• CAS Number: 203192-99-8
• MDL Number: MFCD00800257
• PubChem SID: 162039820
• PubChem CID: 2733597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.310346
• LogD (pH = 7.4): -2.7570798
• Log P: -0.112081885
• Molar Refractivity: 48.5788 cm^3
• Polarizability: 19.85998 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant