{4-[(2Z)-3-carboxyprop-2-enamido]phenyl}mercuryylium acetate

• ChemBase ID: 159349
• Molecular Formular: C12H11HgNO5
• Molecular Mass: 449.80944
• Monoisotopic Mass: 451.03436546
• SMILES: N(c1ccc(cc1)[Hg+])C(=O)/C=C\C(=O)O.[O-]C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)[Hg+])/C=C\C(=O)O.[O-]C(=O)C
• InChI: InChI=1S/C10H8NO3.C2H4O2.Hg/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8;1-2(3)4;/h2-7H,(H,11,12)(H,13,14);1H3,(H,3,4);/q;;+1/p-1/b7-6-
• InChIKey: RWLFGNUXSHCAQJ-AQTVDGORSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2Z)-3-carboxyprop-2-enamido]phenyl}mercuryylium acetate
• IUPAC Traditional name: {4-[(2Z)-3-carboxyprop-2-enamido]phenyl}mercuryylium acetate
• Synonyms: (Z)-4-Oxo-4-(phenylamino)-2-butenoic Acid Mercury Complex; (Z)-(Acetato-O)[4-[(3-carboxy-1-oxo-2-propenyl)amino]phenyl]mercury; N-[p-(Acetylmercuric)phenyl]maleamate

Database IDs

• CAS Number: 557-24-4
• PubChem SID: 162253484
• PubChem CID: 14406742

CALCULATED PROPERTIES

• Acid pKa: 2.3339815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6123672
• LogD (pH = 7.4): -3.2252707
• Log P: 0.4382
• Molar Refractivity: 52.3006 cm^3
• Polarizability: 26.172379 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Yellow Powder

DETAILS

Toronto Research Chemicals - A186290

Intermediate in the preparation of a new conjugated agent for radioiodination of proteins.