diethyl (2,5-dioxoimidazolidin-4-yl)phosphonate

• ChemBase ID: 302334
• Molecular Formular: C7H13N2O5P
• Molecular Mass: 236.162281
• Monoisotopic Mass: 236.05620816
• SMILES: CCOP(=O)(C1C(=O)NC(=O)N1)OCC
• Canonical SMILES: CCOP(=O)(C1NC(=O)NC1=O)OCC
• InChI: InChI=1S/C7H13N2O5P/c1-3-13-15(12,14-4-2)6-5(10)8-7(11)9-6/h6H,3-4H2,1-2H3,(H2,8,9,10,11)
• InChIKey: PNQYQNIOVAYJJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2,5-dioxoimidazolidin-4-yl)phosphonate
• IUPAC Traditional name: diethyl 2,5-dioxoimidazolidin-4-ylphosphonate
• Synonyms: Diethyl 5-hydantoylphosphonate; 5-风化煤磷酸二乙酯

Database IDs

• CAS Number: 95378-36-2
• MDL Number: MFCD00171308
• Beilstein Number: 4809527

CALCULATED PROPERTIES

• Acid pKa: 9.144012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41428387
• LogD (pH = 7.4): -0.42187926
• Log P: -0.41418615
• Molar Refractivity: 49.9944 cm^3
• Polarizability: 20.284058 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%