2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole

• ChemBase编号: 800747
• 分子式: C9H15BN2O3
• 平均质量: 210.038
• 单一同位素质量: 210.11757275
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ocnn1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1ocnn1
• InChI: InChI=1S/C9H15BN2O3/c1-8(2)9(3,4)15-10(14-8)5-7-12-11-6-13-7/h6H,5H2,1-4H3
• InChIKey: GYQGYJKRWXYCCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,4-oxadiazole
• 别名: 2-(1,3,4-OXADIAZOL-2-YL)METHYL-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81159997
• LogD (pH = 7.4): 0.8116
• Log P: 0.8116
• 摩尔折射率: 50.8007 cm^3
• 极化性: 21.013283 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%