2-[(6-chloro-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]benzonitrile

• ChemBase编号: 164221
• 分子式: C13H10ClN3O2
• 平均质量: 275.6904
• 单一同位素质量: 275.04615426
• SMILES: c1c(=O)n(c(=O)n(c1Cl)Cc1ccccc1C#N)C
• Canonical SMILES: N#Cc1ccccc1Cn1c(Cl)cc(=O)n(c1=O)C
• InChI: InChI=1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3
• InChIKey: BVUJISIVAHYNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
• 别名: 2-[(6-Chloro-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-benzonitrile; 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile

登记号

• CAS号: 865758-96-9
• PubChem SID: 162258356
• PubChem CID: 11346416

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8419416
• LogD (pH = 7.4): 1.8419416
• Log P: 1.8419416
• 摩尔折射率: 80.9471 cm^3
• 极化性: 26.55111 Å^3
• 极化表面积: 64.41 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: Dichloromethane; Ehtyl Acetate
• 外观: White Solid

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - C365470

Alogliptin (A575425) intermediate.