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

• ChemBase编号: 77974
• 分子式: C16H25BN2O2
• 平均质量: 288.1929
• 单一同位素质量: 288.20090845
• SMILES: n1cc(ccc1N1CCCCC1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1)N1CCCCC1
• InChI: InChI=1S/C16H25BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-9-14(18-12-13)19-10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3
• InChIKey: MLJZIQHWAUYAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-(piperidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-(哌啶-1-基)吡啶-5-硼酸频哪醇酯; 6-(哌啶-1-基)吡啶-3-硼酸频哪醇酯; 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine; 6-(Piperidin-1-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-(Piperidin-1-yl)pyridine-3-boronic acid, pinacol ester; 2-(Piperidin-1-yl)pyridine-5-boronic acid pinacol ester; 6-(Piperidin-1-yl)pyridine-3-boronic acid pinacol ester; 2-(PIPERIDIN-1-YL)PYRIDINE-5-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 852228-08-1
• MDL号: MFCD06798274
• PubChem SID: 162042813; 24884855
• PubChem CID: 16414210

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.081984
• LogD (pH = 7.4): 4.2703567
• Log P: 4.2734
• 摩尔折射率: 80.4403 cm^3
• 极化性: 32.72053 Å^3
• 极化表面积: 34.59 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: 110-114 °C; 110-114°C

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 3

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C16H25BN2O2

详细说明

Sigma Aldrich - 676519

包装
1 g in glass bottle