2,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole

• ChemBase编号: 88228
• 分子式: C15H21BN2O2
• 平均质量: 272.15044
• 单一同位素质量: 272.16960832
• SMILES: n1c2c(cn1C)c(c(cc2)C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1nc2c(c1)c(B1OC(C(O1)(C)C)(C)C)c(cc2)C
• InChI: InChI=1S/C15H21BN2O2/c1-10-7-8-12-11(9-18(6)17-12)13(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
• InChIKey: NJMSBFTWBYZOFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162104564
• PubChem CID: 44119504

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0427947
• LogD (pH = 7.4): 4.0428
• Log P: 4.0428
• 摩尔折射率: 85.7359 cm^3
• 极化性: 31.870708 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

安全信息

• 保存注意事项: Irritant/Keep Cold