diethyl [3-(hydroxyamino)propyl]phosphonate

• ChemBase ID: 167348
• Molecular Formular: C7H18NO4P
• Molecular Mass: 211.195881
• Monoisotopic Mass: 211.09734469
• SMILES: P(=O)(CCCNO)(OCC)OCC
• Canonical SMILES: CCOP(=O)(OCC)CCCNO
• InChI: InChI=1S/C7H18NO4P/c1-3-11-13(10,12-4-2)7-5-6-8-9/h8-9H,3-7H2,1-2H3
• InChIKey: HBMJDPGVDSHYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [3-(hydroxyamino)propyl]phosphonate
• IUPAC Traditional name: diethyl 3-(hydroxyamino)propylphosphonate
• Synonyms: [3-(Hydroxyamino)propyl]phosphonic Acid Diethyl Ester; Diethyl 3-(N-Hydroxyamino)propylphosphate

Database IDs

• CAS Number: 66508-19-8
• PubChem SID: 162261481
• PubChem CID: 9794336

CALCULATED PROPERTIES

• Acid pKa: 16.106915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20846538
• LogD (pH = 7.4): -0.07845373
• Log P: -0.07651666
• Molar Refractivity: 60.8362 cm^3
• Polarizability: 20.533491 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light-Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere