sodium 1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-4-oxo-4,5-dihydro-1H-imidazol-2-olate pentahydrate

• ChemBase ID: 245147
• Molecular Formular: C14H19N4NaO10
• Molecular Mass: 426.31123
• Monoisotopic Mass: 426.09988711
• SMILES: N1=C(N(CC1=O)/N=C/c1oc(cc1)c1ccc([N+](=O)[O-])cc1)[O-].[Na+].O.O.O.O.O
• Canonical SMILES: O=C1CN(C(=N1)[O-])/N=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-].O.O.O.O.O.[Na+]
• InChI: InChI=1S/C14H10N4O5.Na.5H2O/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;/h1-7H,8H2,(H,16,19,20);;5*1H2/q;+1;;;;;/p-1
• InChIKey: XSUTZOKQMSWQCR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-4-oxo-4,5-dihydro-1H-imidazol-2-olate pentahydrate
• IUPAC Traditional name: sodium 1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-4-oxo-5H-imidazol-2-olate pentahydrate
• Synonyms: sodium 1-({[5-(4-nitrophenyl)furan-2-yl]methylidene}amino)-4-oxo-4,5-dihydro-1H-imidazol-2-olate pentahydrate

Database IDs

• MDL Number: MFCD06198666
• PubChem SID: 164301057
• PubChem CID: 71757655

CALCULATED PROPERTIES

• Acid pKa: 4.5583444
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.63967663
• LogD (pH = 7.4): -0.9914431
• Log P: 1.6239862
• Molar Refractivity: 89.7465 cm^3
• Polarizability: 29.72238 Å^3
• Polar Surface Area: 127.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%