N-[3-(5-acetamido-2-hydroxyphenyl)-4-hydroxyphenyl]acetamide

• ChemBase编号: 158953
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: c1cc(cc(c1O)c1cc(ccc1O)NC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)c1cc(ccc1O)NC(=O)C)O
• InChI: InChI=1S/C16H16N2O4/c1-9(19)17-11-3-5-15(21)13(7-11)14-8-12(18-10(2)20)4-6-16(14)22/h3-8,21-22H,1-2H3,(H,17,19)(H,18,20)
• InChIKey: PHJCCQZHFLRCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-acetamido-2-hydroxyphenyl)-4-hydroxyphenyl]acetamide
• IUPAC传统名: N-[3-(5-acetamido-2-hydroxyphenyl)-4-hydroxyphenyl]acetamide
• 别名: N,N'-(6,6'-Dihydroxy[1,1'-biphenyl]-3,3'-diyl)bisacetamide; Paracetamol Dimer Impurity; Acetaminophen Dimer

登记号

• CAS号: 98966-14-4
• PubChem SID: 162253088
• PubChem CID: 130451

理论计算性质

• Acid pKa: 8.659572
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4884624
• LogD (pH = 7.4): 1.4654816
• Log P: 1.4887613
• 摩尔折射率: 84.882 cm^3
• 极化性: 32.24111 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A161235

Acetaminophen Dimer is an oxidatively couple dimer of Acetaminaphen (A161220). Acetaminophen Dimer along with other p-acetamidophenol analogs were used to determine peroxidase activities.

参考文献

• Potter, D.W. et al.: Mol. Pharmacol., 29, 155 (1986)
• Shiga, M. et al.: Anal. Sci., 11, 195 (1986)