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

• ChemBase编号: 141481
• 分子式: C17H24BNO3
• 平均质量: 301.18836
• 单一同位素质量: 301.18492403
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)N1CCCC1
• InChI: InChI=1S/C17H24BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-8-13(12-14)15(20)19-10-5-6-11-19/h7-9,12H,5-6,10-11H2,1-4H3
• InChIKey: CLPFNNNIZHMNPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidine
• IUPAC传统名: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidine
• 别名: 3-(吡咯烷-1-羰基)苯硼酸频哪酯; 3-(Pyrrolidine-1-carbonyl)phenylboronic acid pinacol ester; 3-(Pyrrolidine-1-carbonyl)phenylboronic acid pinacol ester; 1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidine; 3-(1-Pyrrolidinylcarbonyl)benzeneboronic acid pinacol ester

登记号

• MDL号: MFCD09027086
• PubChem SID: 24885548; 162235715
• PubChem CID: 16218348

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3700998
• LogD (pH = 7.4): 3.3701
• Log P: 3.3701
• 摩尔折射率: 82.1259 cm^3
• 极化性: 33.46564 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: 92-98 °C; 95-99°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 96%; 97%
• Empirical Formula (Hill Notation): C17H24BNO3

详细说明

Sigma Aldrich - 680222

包装
1 g in glass bottle