2-(6-methoxypyridin-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase编号: 143323
• 分子式: C11H13BN2O5
• 平均质量: 264.04232
• 单一同位素质量: 264.09175193
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(n1)OC
• Canonical SMILES: COc1cccc(n1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C11H13BN2O5/c1-14-6-10(15)18-12(19-11(16)7-14)8-4-3-5-9(13-8)17-2/h3-5H,6-7H2,1-2H3
• InChIKey: WBXOGDARCSEVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC传统名: 2-(6-methoxypyridin-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• 别名: 2-(6-甲氧基-2-吡啶基)-6-甲基-1,3,6,2-二噁唑硼烷-4,8-二酮; 6-甲氧基吡啶-2-硼酸甲基亚氨基二乙酸酯; 2-(6-Methoxy-2-pyridin-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 6-Methoxy-2-pyridinylboronic acid MIDA ester

登记号

• CAS号: 1227700-45-9
• MDL号: MFCD16621487
• PubChem SID: 162237544
• PubChem CID: 71310926

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0036392
• LogD (pH = 7.4): 2.0076487
• Log P: 2.0077
• 摩尔折射率: 60.7097 cm^3
• 极化性: 25.539368 Å^3
• 极化表面积: 77.96 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: 240-246 °C

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C11H13BN2O5

详细说明

Sigma Aldrich - 723053

包装
1, 5 g in glass bottle
Application

• Reagent for coupling reactions1MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplings.Suzuki Cross-Coupling with MIDA Boronates