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

• ChemBase编号: 802065
• 分子式: C12H16BNO3
• 平均质量: 233.07134
• 单一同位素质量: 233.12232378
• SMILES: c1(cc(ncc1)B1OC(C(O1)(C)C)(C)C)C=O
• Canonical SMILES: O=Cc1ccnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO3/c1-11(2)12(3,4)17-13(16-11)10-7-9(8-15)5-6-14-10/h5-8H,1-4H3
• InChIKey: LFVSHBKGJGQERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.962598
• LogD (pH = 7.4): 2.9626
• Log P: 2.9626
• 摩尔折射率: 60.4537 cm^3
• 极化性: 25.004547 Å^3
• 极化表面积: 48.42 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%