disodium [(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]phosphonate

• ChemBase ID: 131413
• Molecular Formular: C4H6N3Na2O4P
• Molecular Mass: 237.061441
• Monoisotopic Mass: 236.98913088
• SMILES: CN1CC(=O)N=C1NP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: O=C1N=C(N(C1)C)NP(=O)([O-])[O-].[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 [(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]phosphonate
• IUPAC Traditional name: disodium (1-methyl-4-oxo-5H-imidazol-2-yl)aminophosphonate
• Synonyms: Creatinine phosphate sodium salt; 磷酸肌酐 钠盐

Database IDs

• CAS Number: 19604-05-8
• EC Number: 243-181-3
• PubChem SID: 162225691
• PubChem CID: 17998798

CALCULATED PROPERTIES

• Acid pKa: 2.076184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.183292
• LogD (pH = 7.4): -7.018678
• Log P: -2.0926692
• 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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter