methyl 3-(bromomethyl)-6-methoxypyrazine-2-carboxylate

• ChemBase编号: 800700
• 分子式: C8H9BrN2O3
• 平均质量: 261.07266
• 单一同位素质量: 259.97965416
• SMILES: c1(c(nc(cn1)OC)C(=O)OC)CBr
• Canonical SMILES: COc1cnc(c(n1)C(=O)OC)CBr
• InChI: InChI=1S/C8H9BrN2O3/c1-13-6-4-10-5(3-9)7(11-6)8(12)14-2/h4H,3H2,1-2H3
• InChIKey: ASHDWZGWEUSUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(bromomethyl)-6-methoxypyrazine-2-carboxylate
• IUPAC传统名: methyl 3-(bromomethyl)-6-methoxypyrazine-2-carboxylate
• 别名: METHYL 3-(BROMOMETHYL)-6-METHOXYPYRAZINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0182238
• LogD (pH = 7.4): 1.0182238
• Log P: 1.0182238
• 摩尔折射率: 52.5024 cm^3
• 极化性: 20.329988 Å^3
• 极化表面积: 61.31 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%