3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline

• ChemBase编号: 69074
• 分子式: C11H10F3N3
• 平均质量: 241.2124096
• 单一同位素质量: 241.082682
• SMILES: Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
• Canonical SMILES: Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C
• InChI: InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3
• InChIKey: WWTGXYAJVXKEKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline
• IUPAC传统名: 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
• 别名: 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline; 3-Amino-5-(4-methyl-1H-imidazol-1-yl)benzotrifluoride; 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline; 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzenamine; 1-(3-Amino-5-trifluoromethylphenyl)-4-methylimidazole; 3-(4-Methyl-1H-imidazol-1-yl)-5-trifluoromethylaniline

登记号

• CAS号: 641571-11-1
• MDL号: MFCD11846236
• PubChem SID: 162034803
• PubChem CID: 12002825

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2412062
• LogD (pH = 7.4): 1.8868521
• Log P: 1.916703
• 摩尔折射率: 69.272 cm^3
• 极化性: 21.390587 Å^3
• 极化表面积: 43.84 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

• 溶解度: DMSO; Methanol
• 外观: Beige Solid
• 熔点: 124-126°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Toxic
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - M313065

Intermediate in the preparation of Nilotinib.

参考文献

• Zhang, G., et al.: Bioorg. Med. Chem. Lett., 19, 6691 (2009)
• Seeliger, M., et al.: Cancer Res., 69, 2384 (2009)