2,5,6-trifluoropyridine-3-carbonitrile

• ChemBase编号: 94876
• 分子式: C6HF3N2
• 平均质量: 158.0807496
• 单一同位素质量: 158.0091827
• SMILES: n1c(c(cc(c1F)F)C#N)F
• Canonical SMILES: N#Cc1cc(F)c(nc1F)F
• InChI: InChI=1S/C6HF3N2/c7-4-1-3(2-10)5(8)11-6(4)9/h1H
• InChIKey: SSRFMDDZODUAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trifluoropyridine-3-carbonitrile
• IUPAC传统名: 2,5,6-trifluoropyridine-3-carbonitrile
• 别名: 3-Cyano-2,5,6-trifluoropyridine; 2,5,6-Trifluoronicotinonitrile; 2,5,6-Trifluoropyridine-3-carbonitrile; 2,5,6-Trifluoronicotinonitrile; 2,5,6-Trifluoro-3-pyridinecarbonitrile

登记号

• CAS号: 870065-73-9
• MDL号: MFCD04973023
• PubChem SID: 162081530
• PubChem CID: 40427165

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8276367
• LogD (pH = 7.4): 1.8276367
• Log P: 1.8276367
• 摩尔折射率: 32.3013 cm^3
• 极化性: 10.749837 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Toxic

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - T792650

A pyridine derivative used in the preparation of JAK2 kinase inhibtors.

参考文献

• Wang, T. et al.: Bioorg. Med. Chem. Lett., 21, 2958 (2011)