5-(hydroxymethyl)-1-(2H5)phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 170898
• 分子式: C12H11NO2
• 平均质量: 201.22124
• 单一同位素质量: 201.0789786
• SMILES: c1c(cn(c(=O)c1)c1ccccc1)CO
• Canonical SMILES: OCc1ccc(=O)n(c1)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-9-10-6-7-12(15)13(8-10)11-4-2-1-3-5-11/h1-8,14H,9H2
• InChIKey: YLTGBKWRQSGNOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-1-(^2H₅)phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(hydroxymethyl)-1-(^2H₅)phenylpyridin-2-one
• 别名: 5-(Hydroxymethyl)-1-phenyl-2(1H)-pyridinone; 5-Hydroxymethyl-N-phenyl-2-1H-pyridone-d5

登记号

• CAS号: 1020719-52-1
• PubChem SID: 164226808
• PubChem CID: 71434115

理论计算性质

• Acid pKa: 15.069309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8610865
• LogD (pH = 7.4): 0.86108655
• Log P: 0.86108655
• 摩尔折射率: 58.7763 cm^3
• 极化性: 22.000797 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White to Pale Yellow Solid
• 熔点: 108-110°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - H948277

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