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

• ChemBase编号: 800701
• 分子式: C8H9BrN2O2
• 平均质量: 245.07326
• 单一同位素质量: 243.98473954
• SMILES: c1(c(nc(cn1)C)C(=O)OC)CBr
• Canonical SMILES: COC(=O)c1nc(C)cnc1CBr
• InChI: InChI=1S/C8H9BrN2O2/c1-5-4-10-6(3-9)7(11-5)8(12)13-2/h4H,3H2,1-2H3
• InChIKey: BEXDYHRDNLPFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7128076
• LogD (pH = 7.4): 0.71280766
• Log P: 0.71280766
• 摩尔折射率: 50.3172 cm^3
• 极化性: 19.485014 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%