1-(4-hydroxyphenyl)-5-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 171075
• 分子式: C12H11NO2
• 平均质量: 201.22124
• 单一同位素质量: 201.0789786
• SMILES: c1cc(ccc1n1c(=O)ccc(c1)C)O
• Canonical SMILES: Oc1ccc(cc1)n1cc(C)ccc1=O
• InChI: InChI=1S/C12H11NO2/c1-9-2-7-12(15)13(8-9)10-3-5-11(14)6-4-10/h2-8,14H,1H3
• InChIKey: NETTXQJYJRFTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-5-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(4-hydroxyphenyl)-5-methylpyridin-2-one
• 别名: 1-(4-Hydroxyphenyl)-5-methyl-2(1H)-pyridinone; F 351; N-(4-Hydroxyphenyl)-5-methyl-2-1H-pyridone

登记号

• CAS号: 851518-71-3
• PubChem SID: 164226985
• PubChem CID: 11217901

理论计算性质

• 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
• Acid pKa: 9.297588
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8382235
• LogD (pH = 7.4): 1.8328619
• Log P: 1.8382924
• 摩尔折射率: 58.9825 cm^3
• 极化性: 21.960524 Å^3

分子性质

理化性质

• 溶解度: Chloroform; DMF; Ethanol; Methanol
• 外观: White Solid
• 熔点: 161-162°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H949400

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