methyl 3-(bromomethyl)-5-methoxypyridine-2-carboxylate

• ChemBase编号: 800695
• 分子式: C9H10BrNO3
• 平均质量: 260.0846
• 单一同位素质量: 258.98440519
• SMILES: n1c(c(cc(c1)OC)CBr)C(=O)OC
• Canonical SMILES: COc1cnc(c(c1)CBr)C(=O)OC
• InChI: InChI=1S/C9H10BrNO3/c1-13-7-3-6(4-10)8(11-5-7)9(12)14-2/h3,5H,4H2,1-2H3
• InChIKey: MKFVLKURRHNSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(bromomethyl)-5-methoxypyridine-2-carboxylate
• IUPAC传统名: methyl 3-(bromomethyl)-5-methoxypyridine-2-carboxylate
• 别名: METHYL 3-(BROMOMETHYL)-5-METHOXYPYRIDINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5599308
• LogD (pH = 7.4): 1.5599663
• Log P: 1.5599668
• 摩尔折射率: 54.868 cm^3
• 极化性: 21.106503 Å^3
• 极化表面积: 48.42 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%