oxalic acid diethyl (4-aminobutyl)phosphonate

• ChemBase ID: 74895
• Molecular Formular: C10H22NO7P
• Molecular Mass: 299.257941
• Monoisotopic Mass: 299.11338868
• SMILES: P(=O)(OCC)(OCC)CCCCN.OC(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCCCP(=O)(OCC)OCC
• InChI: InChI=1S/C8H20NO3P.C2H2O4/c1-3-11-13(10,12-4-2)8-6-5-7-9;3-1(4)2(5)6/h3-9H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: YRLZCLQUARLFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid diethyl (4-aminobutyl)phosphonate
• IUPAC Traditional name: oxalic acid diethyl 4-aminobutylphosphonate
• Synonyms: Diethyl(4-aminobutyl)phosphonate oxalate

Database IDs

• CAS Number: 296775-92-3
• MDL Number: MFCD00800258
• PubChem SID: 162039813
• PubChem CID: 2733598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8355632
• LogD (pH = 7.4): -2.2987115
• Log P: 0.3634618
• Molar Refractivity: 53.2234 cm^3
• Polarizability: 21.690132 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Hygroscopic