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

• ChemBase编号: 77879
• 分子式: C12H18BNO3
• 平均质量: 235.08722
• 单一同位素质量: 235.13797384
• SMILES: n1cc(c(cc1)OC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-8-14-7-6-10(9)15-5/h6-8H,1-5H3
• InChIKey: FVHUFNSLTSKBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 4-甲氧基吡啶-3-硼酸频哪醇酯; 4-Methoxy-3-pyridineboronic acid pinacol ester; 4-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 4-Methoxypyridine-3-boronic acid, pinacol ester; 4-METHOXY-3-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDINE; 4-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

登记号

• CAS号: 758699-74-0
• MDL号: MFCD07367561
• PubChem SID: 162042722
• PubChem CID: 44118676

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0927217
• LogD (pH = 7.4): 2.3314095
• Log P: 2.3358
• 摩尔折射率: 60.0194 cm^3
• 极化性: 25.619879 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: 168-172 °C

安全信息

• 保存注意事项: Irritant/Keep Cold/Store under Argon
• 德国WGK号: nwg
• 保存温度: -20°C

产品相关信息

• 纯度: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C12H18BNO3

详细说明

Sigma Aldrich - 717673

包装
1, 5 g in glass bottle