tert-butyl 2-[5-bromo-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetate

• ChemBase编号: 64302
• 分子式: C11H15BrN2O3S
• 平均质量: 335.2174
• 单一同位素质量: 333.99867535
• SMILES: n1(c(=O)c(cnc1SC)Br)CC(=O)OC(C)(C)C
• Canonical SMILES: CSc1ncc(c(=O)n1CC(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C11H15BrN2O3S/c1-11(2,3)17-8(15)6-14-9(16)7(12)5-13-10(14)18-4/h5H,6H2,1-4H3
• InChIKey: XYXNZAUIORCEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[5-bromo-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidin-1-yl]acetate
• IUPAC传统名: tert-butyl 2-[5-bromo-2-(methylsulfanyl)-6-oxopyrimidin-1-yl]acetate
• 别名: tert-Butyl (5-Bromo-2-(methylthio)-6-oxopyrimidin-1-yl)acetate; tert-Butyl 5-bromo-2-(methylthio)-6-oxopyrimidine-1-acetate

登记号

• CAS号: 308276-66-6
• MDL号: MFCD09702025
• PubChem SID: 162030041
• PubChem CID: 11267651

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5918434
• LogD (pH = 7.4): 2.5918434
• Log P: 2.5918434
• 摩尔折射率: 74.4343 cm^3
• 极化性: 28.703915 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%