diethyl [amino(diethoxyphosphoryl)methyl]phosphonate

• ChemBase ID: 75004
• Molecular Formular: C9H23NO6P2
• Molecular Mass: 303.229542
• Monoisotopic Mass: 303.10006072
• SMILES: P(=O)(OCC)(OCC)C(P(=O)(OCC)OCC)N
• Canonical SMILES: CCOP(=O)(C(P(=O)(OCC)OCC)N)OCC
• InChI: InChI=1S/C9H23NO6P2/c1-5-13-17(11,14-6-2)9(10)18(12,15-7-3)16-8-4/h9H,5-8,10H2,1-4H3
• InChIKey: ICVPXOZTKDAJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [amino(diethoxyphosphoryl)methyl]phosphonate
• IUPAC Traditional name: diethyl amino(diethoxyphosphoryl)methylphosphonate
• Synonyms: Tetraethyl (aminomethylene)bisphosphonate

Database IDs

• CAS Number: 80474-99-3
• MDL Number: MFCD00800261
• PubChem SID: 162039922
• PubChem CID: 2773808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15914969
• LogD (pH = 7.4): 1.3037285
• Log P: 1.5026809
• Molar Refractivity: 68.304 cm^3
• Polarizability: 28.367186 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant