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

• ChemBase编号: 64536
• 分子式: C14H19BN2O2
• 平均质量: 258.12386
• 单一同位素质量: 258.15395826
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2c(nn(c2)C)cc1
• Canonical SMILES: Cn1nc2c(c1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-7-12-10(8-11)9-17(5)16-12/h6-9H,1-5H3
• InChIKey: PFZWGNKMAGHYBG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1189746-27-7
• MDL号: MFCD11109436
• PubChem SID: 162030275
• PubChem CID: 44118253

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5755913
• LogD (pH = 7.4): 3.5756
• Log P: 3.5756
• 摩尔折射率: 80.6947 cm^3
• 极化性: 30.099762 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: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 96%