[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]mercuryylium acetate

• ChemBase ID: 159348
• Molecular Formular: C12H9HgNO4
• Molecular Mass: 431.79416
• Monoisotopic Mass: 433.02380077
• SMILES: C1=CC(=O)N(C1=O)c1ccc(cc1)[Hg+].[O-]C(=O)C
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(cc1)[Hg+].[O-]C(=O)C
• InChI: InChI=1S/C10H6NO2.C2H4O2.Hg/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2(3)4;/h2-7H;1H3,(H,3,4);/q;;+1/p-1
• InChIKey: PZXBINKXUADILH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]mercuryylium acetate
• IUPAC Traditional name: [4-(2,5-dioxopyrrol-1-yl)phenyl]mercuryylium acetate
• Synonyms: (Acetato-O)[4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)phenyl]mercury; 1-Phenyl-1H-Pyrrole-2,5-dione Mercury Complex; N-[p-(Acetylmercuric)phenyl]maleimide

Database IDs

• CAS Number: 117259-61-7
• PubChem SID: 162253483
• PubChem CID: 11539268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12759933
• LogD (pH = 7.4): 0.12759998
• Log P: 0.1276
• Molar Refractivity: 47.442 cm^3
• Polarizability: 24.910587 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform (Sparingly); Methanol (Sparingly)
• Apperance: Pale Yellow Solid
• Melting Point: >170°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A186280

N-[p-(Acetylmercuric)phenyl]maleimide is used in the preparation of radioiodinated iodophenyl maleimideas a bifunctional radioimmunoconjugate.

REFERENCES

• Srivastava, P.C. et al.: NuCompact, 20, 145 (1989)
• Srivastava, P.C. et al.: Biotechniques, 8, 536 (1989)