1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-pyrazole

• ChemBase编号: 90607
• 分子式: C17H23BN2O3
• 平均质量: 314.18712
• 单一同位素质量: 314.18017301
• SMILES: n1cccn1CCOc1ccc(cc1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCn1cccn1
• InChI: InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21-13-12-20-11-5-10-19-20/h5-11H,12-13H2,1-4H3
• InChIKey: RHYXZVARIISSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-pyrazole
• IUPAC传统名: 1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}pyrazole
• 别名: 1-{2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-pyrazole; 4-[2-(1H-Pyrazol-1-yl)ethoxy]benzeneboronic acid, pinacol ester 96%

登记号

• MDL号: MFCD09258658
• PubChem SID: 162077397
• PubChem CID: 44119662

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.79027
• LogD (pH = 7.4): 3.7903984
• Log P: 3.7904
• 摩尔折射率: 95.1687 cm^3
• 极化性: 34.678936 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant