1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 63488
• 分子式: C11H19BN2O2
• 平均质量: 222.09176
• 单一同位素质量: 222.15395826
• SMILES: n1(C)nc(C)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: Cc1nn(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-8-7-9(14(6)13-8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
• InChIKey: WZHOBXRNVCZJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1,3-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1,3-Dimethyl-1H-pyrazole-5-boronic acid, pinacol ester; 1,3-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

登记号

• CAS号: 847818-79-5
• MDL号: MFCD05664574
• PubChem SID: 162029227
• PubChem CID: 4912748

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2875023
• LogD (pH = 7.4): 2.2875988
• Log P: 2.2876
• 摩尔折射率: 68.4613 cm^3
• 极化性: 24.339272 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 107°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%; 98%