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

• ChemBase编号: 800691
• 分子式: C9H10BrNO2
• 平均质量: 244.0852
• 单一同位素质量: 242.98949057
• SMILES: n1c(c(ccc1C)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(C)ccc1CBr
• InChI: InChI=1S/C9H10BrNO2/c1-6-3-4-7(5-10)8(11-6)9(12)13-2/h3-4H,5H2,1-2H3
• InChIKey: FFKWGRLLBPHRGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8482873
• LogD (pH = 7.4): 1.8489991
• Log P: 1.8490082
• 摩尔折射率: 52.9963 cm^3
• 极化性: 20.274422 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%