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

• ChemBase编号: 159349
• 分子式: C12H11HgNO5
• 平均质量: 449.80944
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: {4-[(2Z)-3-carboxyprop-2-enamido]phenyl}mercuryylium acetate
• IUPAC传统名: {4-[(2Z)-3-carboxyprop-2-enamido]phenyl}mercuryylium acetate
• 别名: (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

登记号

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

理论计算性质

• Acid pKa: 2.3339815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6123672
• LogD (pH = 7.4): -3.2252707
• Log P: 0.4382
• 摩尔折射率: 52.3006 cm^3
• 极化性: 26.172379 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide
• 外观: Yellow Powder

详细说明

Toronto Research Chemicals - A186290

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