3-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole

• ChemBase编号: 800749
• 分子式: C10H17BN2O2
• 平均质量: 208.06518
• 单一同位素质量: 208.13830819
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1n[nH]cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cc[nH]n1
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)7-8-5-6-12-13-8/h5-6H,7H2,1-4H3,(H,12,13)
• InChIKey: LXXRKICIJMGFOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 14.45926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4628851
• LogD (pH = 7.4): 2.4629986
• Log P: 2.463
• 摩尔折射率: 53.7133 cm^3
• 极化性: 22.666878 Å^3
• 极化表面积: 47.14 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%