1-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 171095
• 分子式: C11H9NO2
• 平均质量: 187.19466
• 单一同位素质量: 187.06332853
• SMILES: c1ccn(c(=O)c1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1ccccc1=O
• InChI: InChI=1S/C11H9NO2/c13-10-6-4-9(5-7-10)12-8-2-1-3-11(12)14/h1-8,13H
• InChIKey: ORCWDXURTHUZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(4-hydroxyphenyl)pyridin-2-one
• 别名: 1-(4-Hydroxyphenyl)-2(1H)-pyridinone; 1-(4-Hydroxyphenyl)pyridin-2(1H)-one

登记号

• CAS号: 859538-51-5
• PubChem SID: 164227005
• PubChem CID: 11988940

理论计算性质

• Acid pKa: 9.301418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5948628
• LogD (pH = 7.4): 1.589548
• Log P: 1.5949311
• 摩尔折射率: 54.7005 cm^3
• 极化性: 20.119074 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO; Methanol
• 外观: Light Brown-Yellow Solid

详细说明

Toronto Research Chemicals - H950795

A metabolite of Pirfenidone, a new drug to treat patients with kidney disease who have diabetes.