2-phenoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

• ChemBase编号: 802062
• 分子式: C16H19BN2O3
• 平均质量: 298.14466
• 单一同位素质量: 298.14887288
• SMILES: c1c(nc(cn1)B1OC(C(O1)(C)C)(C)C)Oc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(n1)Oc1ccccc1
• InChI: InChI=1S/C16H19BN2O3/c1-15(2)16(3,4)22-17(21-15)13-10-18-11-14(19-13)20-12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: CNQLBKGOTHHQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• IUPAC传统名: 2-phenoxy-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• 别名: 2-PHENOXY-6-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZINE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1028
• LogD (pH = 7.4): 4.1028
• Log P: 4.1028
• 摩尔折射率: 78.2671 cm^3
• 极化性: 32.546597 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%