3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 10557
• 分子式: C12H18BNO3
• 平均质量: 235.08722
• 单一同位素质量: 235.13797384
• SMILES: c1(cncc(c1)B1OC(C(O1)(C)C)(C)C)OC
• Canonical SMILES: COc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9/h6-8H,1-5H3
• InChIKey: HENXUFOAGXNWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 5-甲氧基-3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)吡啶; 5-甲氧基-3-吡啶硼酸频哪醇酯; 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 5-Methoxypyridine-3-boronic acid, pinacol ester; (3-Methoxypyridin-5-yl)boronic acid pinacol ester; (5-Methoxypyridin-3-yl)boronic acid pinacol ester; 2-(5-Methoxypyridin-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine; 3-Methoxy-5-(pinacolboranato)pyridine; 5-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) pyridine; 5-Methoxy-3-pyridineboronic acid pinacol ester; 3-Methoxy-5-pyridineboronic acid pinacol ester; 3-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 3-METHOXYPYRIDINE-5-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 445264-60-8
• MDL号: MFCD03412068
• PubChem SID: 160973864; 24884859
• PubChem CID: 3866161

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3318121
• LogD (pH = 7.4): 2.3357496
• Log P: 2.3358
• 摩尔折射率: 60.0194 cm^3
• 极化性: 25.621578 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100-108 °C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C12H18BNO3

详细说明

Sigma Aldrich - 676624

Application
用于 Suzuki-Miyaura 芳基-芳基交叉偶联反应的杂环硼酸酯。
包装
1, 5 g in glass bottle