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

• ChemBase编号: 101648
• 分子式: C17H24BNO4
• 平均质量: 317.18776
• 单一同位素质量: 317.17983865
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)14-7-5-13(6-8-14)15(20)19-9-11-21-12-10-19/h5-8H,9-12H2,1-4H3
• InChIKey: ZOPBEWUNCNLYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• IUPAC传统名: 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• 别名: 4-(吗啉)羧酰氨基苯硼酸频哪醇酯; 4-(吗啉-4-羰基)苯硼酸频哪醇酯; 4-(4-吗啉羰基)苯硼酸频哪酯; 4-(Morpholinocarbonyl)phenylboronic acid, pinacol ester; 4-(Morpholine)carboxamidophenylboronic acid, pinacol ester; 4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester; 4-(MORPHOLINE-4-CARBONYL)PHENYLBORONIC ACID PINACOL ESTER; 4-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine; 4-(4-Morpholinylcarbonyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 656239-38-2
• MDL号: MFCD05863913
• PubChem SID: 162088892; 24885395
• PubChem CID: 2760141

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7019
• LogD (pH = 7.4): 2.7019
• Log P: 2.7019
• 摩尔折射率: 83.6594 cm^3
• 极化性: 34.16563 Å^3
• 极化表面积: 48.0 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: 187-193 °C; 187-193°C

安全信息

• 德国WGK号: 3
• TSCA收录: 否

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C17H24BNO4

详细说明

Sigma Aldrich - 677809

包装
1, 5 g in glass bottle