tert-butyl 3-(bromomethyl)-7-methoxy-1H-indazole-1-carboxylate

• ChemBase编号: 803555
• 分子式: C14H17BrN2O3
• 平均质量: 341.20038
• 单一同位素质量: 340.04225441
• SMILES: c1(nn(c2c(cccc12)OC)C(=O)OC(C)(C)C)CBr
• Canonical SMILES: COc1cccc2c1n(nc2CBr)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17BrN2O3/c1-14(2,3)20-13(18)17-12-9(10(8-15)16-17)6-5-7-11(12)19-4/h5-7H,8H2,1-4H3
• InChIKey: IAYMHKSVJHWGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(bromomethyl)-7-methoxy-1H-indazole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(bromomethyl)-7-methoxyindazole-1-carboxylate
• 别名: TERT-BUTYL 3-(BROMOMETHYL)-7-METHOXY-1H-INDAZOLE-1-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9859056
• LogD (pH = 7.4): 2.9859056
• Log P: 2.9859056
• 摩尔折射率: 79.564 cm^3
• 极化性: 31.649935 Å^3
• 极化表面积: 53.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%