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

• ChemBase编号: 164220
• 分子式: C12H8ClN3O2
• 平均质量: 261.66382
• 单一同位素质量: 261.03050419
• SMILES: c1c(=O)[nH]c(=O)n(c1Cl)Cc1ccccc1C#N
• Canonical SMILES: N#Cc1ccccc1Cn1c(Cl)cc(=O)[nH]c1=O
• InChI: InChI=1S/C12H8ClN3O2/c13-10-5-11(17)15-12(18)16(10)7-9-4-2-1-3-8(9)6-14/h1-5H,7H2,(H,15,17,18)
• InChIKey: JASGBRKRMPRRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(6-chloro-2,4-dioxo-3H-pyrimidin-1-yl)methyl]benzonitrile
• 别名: 2-[(6-Chloro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methyl]-benzonitrile; 2-((6-Chloro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)methyl)benzonitrile; 2-((6-CHLORO-3,4-DIHYDRO-2,4-DIOXOPYRIMIDIN-1(2H)-YL)METHYL)BENZONITRILE

登记号

• CAS号: 865758-95-8
• PubChem SID: 162258355
• PubChem CID: 11357468

理论计算性质

• Acid pKa: 7.1481924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6087219
• LogD (pH = 7.4): 1.182087
• Log P: 1.6182656
• 摩尔折射率: 76.0504 cm^3
• 极化性: 24.72366 Å^3
• 极化表面积: 73.2 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; Ethyl Acetate; Methanol
• 外观: White Solid

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - C365465

Alogliptin (A575425) intermediate.