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

• ChemBase编号: 800698
• 分子式: C9H10BrNO2
• 平均质量: 244.0852
• 单一同位素质量: 242.98949057
• SMILES: n1c(c(cc(c1)C)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1CBr)C
• InChI: InChI=1S/C9H10BrNO2/c1-6-3-7(4-10)8(11-5-6)9(12)13-2/h3,5H,4H2,1-2H3
• InChIKey: GSNMAPIXADZILW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2307098
• LogD (pH = 7.4): 2.231055
• Log P: 2.2310593
• 摩尔折射率: 53.446 cm^3
• 极化性: 20.274256 Å^3
• 极化表面积: 39.19 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%