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

• ChemBase编号: 64537
• 分子式: C14H19BN2O2
• 平均质量: 258.12386
• 单一同位素质量: 258.15395826
• SMILES: B1(c2c3c(nn(c3)C)ccc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1nc2c(c1)c(ccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-17(5)16-12/h6-9H,1-5H3
• InChIKey: YQMBOMPXHDRRIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 885698-95-3
• MDL号: MFCD11109437
• PubChem SID: 162030276
• PubChem CID: 44118254

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.575596
• LogD (pH = 7.4): 3.5756
• Log P: 3.5756
• 摩尔折射率: 80.6947 cm^3
• 极化性: 30.10555 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; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 96%