5-(bromomethyl)-2-(trifluoromethyl)pyridine

• ChemBase编号: 100320
• 分子式: C7H5BrF3N
• 平均质量: 240.0205096
• 单一同位素质量: 238.95574583
• SMILES: n1c(ccc(c1)CBr)C(F)(F)F
• Canonical SMILES: BrCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3N/c8-3-5-1-2-6(12-4-5)7(9,10)11/h1-2,4H,3H2
• InChIKey: IRQUWHXXVJARBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(bromomethyl)-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-(bromomethyl)-2-(trifluoromethyl)pyridine
• 别名: 5-(Bromomethyl)-2-(trifluoromethyl)pyridine

登记号

• CAS号: 108274-33-5
• MDL号: MFCD10697684
• PubChem SID: 162086525
• PubChem CID: 14405125

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7919896
• LogD (pH = 7.4): 2.7920094
• Log P: 2.7920096
• 摩尔折射率: 42.3532 cm^3
• 极化性: 15.595641 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 37-38°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - B685830

Used in the preparation of aryl piperidines and piperazines as inducers of LDL-receptor expression.

参考文献

• Cascio, G., et al.: J. Med. Chem., 28, 815 (1985)
• Murray, P., et al.: Bioorg. Med. Chem. Lett., 5, 219 (1985)