ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)pyridine-3-carboxylate

• ChemBase编号: 82899
• 分子式: C16H13Br4NO2
• 平均质量: 570.89592
• 单一同位素质量: 566.76797666
• SMILES: n1cc(cc(c1)C(C(c1ccccc1)(Br)Br)(Br)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)C(C(c1ccccc1)(Br)Br)(Br)Br
• InChI: InChI=1S/C16H13Br4NO2/c1-2-23-14(22)11-8-13(10-21-9-11)16(19,20)15(17,18)12-6-4-3-5-7-12/h3-10H,2H2,1H3
• InChIKey: FNXJVDKCOHKOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)pyridine-3-carboxylate
• 别名: ethyl 5-(1,1,2,2-tetrabromo-2-phenylethyl)nicotinate

登记号

• MDL号: MFCD00205180
• PubChem SID: 162070018
• PubChem CID: 2779269

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.541977
• LogD (pH = 7.4): 5.5428295
• Log P: 5.5428405
• 摩尔折射率: 106.0876 cm^3
• 极化性: 40.484104 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false