2-{[bis(benzyloxy)phosphoryl]imino}-1-methylimidazolidin-4-one

• ChemBase ID: 798544
• Molecular Formular: C18H20N3O4P
• Molecular Mass: 373.342861
• Monoisotopic Mass: 373.11914277
• SMILES: N(=C1N(CC(=O)N1)C)P(=O)(OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CN1CC(=O)NC1=NP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H20N3O4P/c1-21-12-17(22)19-18(21)20-26(23,24-13-15-8-4-2-5-9-15)25-14-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,19,20,22,23)
• InChIKey: FFEFFWWQHCAWCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[bis(benzyloxy)phosphoryl]imino}-1-methylimidazolidin-4-one
• IUPAC Traditional name: 2-[(dibenzyloxyphosphoryl)imino]-1-methylimidazolidin-4-one
• Synonyms: dibenzyl (1-methyl-4-oxoimidazolidin-2-ylidene)phosphoramidate

Database IDs

• CAS Number: 19208-69-6

CALCULATED PROPERTIES

• Acid pKa: 12.809861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0988257
• LogD (pH = 7.4): 2.112026
• Log P: 2.1121984
• Molar Refractivity: 97.675 cm^3
• Polarizability: 38.006306 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%