5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-2-ol

• ChemBase编号: 800718
• 分子式: C12H18BNO3
• 平均质量: 235.08722
• 单一同位素质量: 235.13797384
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)7-9-5-6-10(15)14-8-9/h5-6,8H,7H2,1-4H3,(H,14,15)
• InChIKey: BTRHNIYNXZCMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-2-ol
• IUPAC传统名: 5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-2-ol
• 别名: 2-(6-HYDROXYPYRIDIN-3-YLMETHYL)-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• Acid pKa: 11.195987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9581525
• LogD (pH = 7.4): 2.9583306
• Log P: 2.9584
• 摩尔折射率: 60.8516 cm^3
• 极化性: 25.567408 Å^3
• 极化表面积: 51.58 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%