2,6-dimethyl 4-(bromomethyl)pyridine-2,6-dicarboxylate

• ChemBase编号: 162987
• 分子式: C10H10BrNO4
• 平均质量: 288.0947
• 单一同位素质量: 286.97931981
• SMILES: c1c(nc(cc1CBr)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(CBr)cc(n1)C(=O)OC
• InChI: InChI=1S/C10H10BrNO4/c1-15-9(13)7-3-6(5-11)4-8(12-7)10(14)16-2/h3-4H,5H2,1-2H3
• InChIKey: GXXFUVXRBZYXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl 4-(bromomethyl)pyridine-2,6-dicarboxylate
• IUPAC传统名: 2,6-dimethyl 4-(bromomethyl)pyridine-2,6-dicarboxylate
• 别名: 4-(Bromomethyl)-2,6-pyridinedicarboxylic Acid 2,6-Dimethyl Ester

登记号

• CAS号: 1040401-17-9
• PubChem SID: 162257122
• PubChem CID: 71314262

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9069531
• LogD (pH = 7.4): 1.9069651
• Log P: 1.9069654
• 摩尔折射率: 60.0581 cm^3
• 极化性: 23.090446 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - B685585

Used in the preparation of a lanthanide tag designed for site-specific labeling of proteins.

参考文献

• Su, X. et al.: J. Am. Chem. Soc., 130, 10486 (2008)