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

• ChemBase编号: 802049
• 分子式: C11H15BN2O3
• 平均质量: 234.0594
• 单一同位素质量: 234.11757275
• SMILES: c1c(nc(nc1)C=O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1nccc(n1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BN2O3/c1-10(2)11(3,4)17-12(16-10)8-5-6-13-9(7-15)14-8/h5-7H,1-4H3
• InChIKey: IVLOBNWBNJNMNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6517
• LogD (pH = 7.4): 3.6517
• Log P: 3.6517
• 摩尔折射率: 58.9226 cm^3
• 极化性: 24.145805 Å^3
• 极化表面积: 61.31 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%