N,N-diethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase编号: 77882
• 分子式: C16H26BNO2
• 平均质量: 275.19414
• 单一同位素质量: 275.20565948
• SMILES: N(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)CC
• InChI: InChI=1S/C16H26BNO2/c1-7-18(8-2)14-11-9-13(10-12-14)17-19-15(3,4)16(5,6)20-17/h9-12H,7-8H2,1-6H3
• InChIKey: WVPMYKCIKQQJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC传统名: N,N-diethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• 别名: N,N-Diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 4-(Diethylamino)benzeneboronic acid, pinacol ester

登记号

• CAS号: 920304-57-0
• PubChem SID: 162042725
• PubChem CID: 44629855

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8346095
• LogD (pH = 7.4): 4.8496056
• Log P: 4.8498
• 摩尔折射率: 79.6389 cm^3
• 极化性: 32.52062 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Keep Cold/Store under Argon