2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 89536
• 分子式: C11H19BN2O3
• 平均质量: 238.09116
• 单一同位素质量: 238.14887288
• SMILES: B1(c2cn(CCO)nc2)OC(C)(C)C(O1)(C)C
• Canonical SMILES: OCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O3/c1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15/h7-8,15H,5-6H2,1-4H3
• InChIKey: QEHDAUWYRNEWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol
• 别名: 2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethan-1-ol; 1-Hydroxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethane; 1-(2-Hydroxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester; 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethanol

登记号

• CAS号: 1040377-08-9
• PubChem SID: 162076416
• PubChem CID: 45788855

理论计算性质

• Acid pKa: 15.3864155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4311695
• LogD (pH = 7.4): 1.4311997
• Log P: 1.4312
• 摩尔折射率: 70.9088 cm^3
• 极化性: 25.055117 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 95+%; 97%