4-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 78590
• 分子式: C17H26BNO3
• 平均质量: 303.20424
• 单一同位素质量: 303.2005741
• SMILES: O1C(C)(C)C(OB1c1c(cccc1)CN1CCOCC1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-8-6-5-7-14(15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3
• InChIKey: WCNXVDLZTGODQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• 别名: 2-(4-吗啉基甲基)苯硼酸频哪酯; 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 4-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 2-(Morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester 95+%; 2-(MORPHOLINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER; 2-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 876316-33-5
• MDL号: MFCD07781208
• PubChem SID: 162043353
• PubChem CID: 16414146

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.55162
• LogD (pH = 7.4): 3.4089034
• Log P: 3.4447
• 摩尔折射率: 83.3303 cm^3
• 极化性: 34.69666 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Corrosive
• TSCA收录: 否

产品相关信息

• 纯度: 95%; 98%