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

• ChemBase编号: 174177
• 分子式: C12H11NO
• 平均质量: 185.22184
• 单一同位素质量: 185.08406398
• SMILES: c1(ccccc1)n1c(=O)ccc(c1)C
• Canonical SMILES: Cc1ccc(=O)n(c1)c1ccccc1
• InChI: InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: ISWRGOKTTBVCFA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1020719-62-3
• PubChem SID: 164230087
• PubChem CID: 71434117

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1418576
• LogD (pH = 7.4): 2.1418576
• Log P: 2.1418576
• 摩尔折射率: 57.0016 cm^3
• 极化性: 21.396738 Å^3
• 极化表面积: 20.31 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: Acetone; Chloroform; Ethanol; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 104-106°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M325898

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