1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine

• ChemBase编号: 141028
• 分子式: C18H26BNO3
• 平均质量: 315.21494
• 单一同位素质量: 315.2005741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCCCC1
• InChI: InChI=1S/C18H26BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-8-14(9-11-15)16(21)20-12-6-5-7-13-20/h8-11H,5-7,12-13H2,1-4H3
• InChIKey: YOXMAOLZXRIELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• IUPAC传统名: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine
• 别名: 4-(哌啶)羧酰氨基苯硼酸频哪醇酯; 4-(1-哌啶羰基)苯硼酸频哪醇酯; 4-(Piperidine)carboxamidophenylboronic acid, pinacol ester; 4-(Piperidine-1-carbonyl)phenylboronic acid pinacol ester; 1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidine; 4-(1-Piperidinylcarbonyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 938043-31-3
• MDL号: MFCD09027083
• PubChem SID: 162235264; 24885394
• PubChem CID: 16218322

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7663999
• LogD (pH = 7.4): 3.7664
• Log P: 3.7664
• 摩尔折射率: 86.7269 cm^3
• 极化性: 35.30837 Å^3
• 极化表面积: 38.77 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: 137-141 °C

安全信息

• 德国WGK号: 1
• TSCA收录: 否

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C18H26BNO3

详细说明

Sigma Aldrich - 677787

包装
1, 5 g in glass bottle