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

• ChemBase编号: 803502
• 分子式: C14H19BN2O3
• 平均质量: 274.12326
• 单一同位素质量: 274.14887288
• SMILES: c1(n[nH]c2ccc(cc12)OC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)12-10-8-9(18-5)6-7-11(10)16-17-12/h6-8H,1-5H3,(H,16,17)
• InChIKey: QHTGIODMWVCDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC传统名: 5-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• 别名: 5-METHOXY-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE

理论计算性质

• Acid pKa: 9.989527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.768285
• LogD (pH = 7.4): 3.767211
• Log P: 3.7683
• 摩尔折射率: 72.5049 cm^3
• 极化性: 30.842367 Å^3
• 极化表面积: 56.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%