disodium {[(2Z)-1-methyl-4-oxoimidazolidin-2-ylidene]amino}phosphonate

• ChemBase ID: 798545
• Molecular Formular: C4H6N3Na2O4P
• Molecular Mass: 237.061441
• Monoisotopic Mass: 236.98913088
• SMILES: N(=C\1/N(CC(=O)N1)C)/P(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: O=C1N/C(=N/P(=O)([O-])[O-])/N(C1)C.[Na+].[Na+]
• InChI: InChI=1S/C4H8N3O4P.2Na/c1-7-2-3(8)5-4(7)6-12(9,10)11;;/h2H2,1H3,(H3,5,6,8,9,10,11);;/q;2*+1/p-2
• InChIKey: SXKIJBYZZDVCOF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium {[(2Z)-1-methyl-4-oxoimidazolidin-2-ylidene]amino}phosphonate
• IUPAC Traditional name: disodium [(2Z)-1-methyl-4-oxoimidazolidin-2-ylidene]aminophosphonate
• Synonyms: disodium (1-methyl-4-oxoimidazolidin-2-ylidene)phosphoramidate

Database IDs

• CAS Number: 19604-05-8

CALCULATED PROPERTIES

• Acid pKa: -2.933673
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.8877187
• LogD (pH = 7.4): -5.2507424
• Log P: -3.03256
• Molar Refractivity: 37.2418 cm^3
• Polarizability: 14.799909 Å^3
• Polar Surface Area: 107.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%