4-methoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase编号: 802052
• 分子式: C11H17BN2O3
• 平均质量: 236.07528
• 单一同位素质量: 236.13322281
• SMILES: c1c(ncnc1B1OC(C(O1)(C)C)(C)C)OC
• Canonical SMILES: COc1ncnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BN2O3/c1-10(2)11(3,4)17-12(16-10)8-6-9(15-5)14-7-13-8/h6-7H,1-5H3
• InChIKey: SCDRTMFMGLFMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 别名: 4-METHOXY-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIMIDINE

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9116988
• LogD (pH = 7.4): 2.9117
• Log P: 2.9117
• 摩尔折射率: 59.4676 cm^3
• 极化性: 24.75357 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%