1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 69067
• 分子式: C12H21BN2O3
• 平均质量: 252.11774
• 单一同位素质量: 252.16452294
• SMILES: n1(ncc(c1)B1OC(C(O1)(C)C)(C)C)CCOC
• Canonical SMILES: COCCn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H21BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h8-9H,6-7H2,1-5H3
• InChIKey: NZMICYAXDXTDJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-(2-methoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-(2-Methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; Methyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl ether; 1-(2-Methoxyethyl)-1H-pyrazole-4-boronic acid, pinacol ester

登记号

• CAS号: 847818-71-7
• MDL号: MFCD12405649
• PubChem SID: 162034796
• PubChem CID: 11230491

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0094695
• LogD (pH = 7.4): 2.0094995
• Log P: 2.0095
• 摩尔折射率: 75.66 cm^3
• 极化性: 26.962439 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 4
• 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/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%