4-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase编号: 66297
• 分子式: C8H8N4
• 平均质量: 160.17592
• 单一同位素质量: 160.07489628
• SMILES: Nc1ccc(cc1)n1ncnc1
• Canonical SMILES: Nc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,9H2
• InChIKey: BLNPEJXSNSBBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC传统名: 4-(1,2,4-triazol-1-yl)aniline
• 别名: 4-(1H-1,2,4-triazol-1-yl)aniline; 4-[1,2,4]Triazol-1-ylaniline; 1-(4-Aminophenyl)-1,2,4-triazole 95%; 4-[1,2,4]Triazol-1-yl-phenylamine; 4-(1H-1,2,4-Triazol-1-yl)benzenamine; 1-(p-Aminophenyl)-1H-1,2,4-triazole; 1-(4-Aminophenyl)-1,2,4-triazole; 1-p-Aminophenyl-1,2,4-triazole; 4-(1H-1,2,4-Triazol-1-yl)aniline; 4-([1,2,4]Triazol-1-yl)aniline; [4-(1H-[1,2,4]Triazol-1-yl)phenyl]amine; [4-([1,2,4]Triazol-1-yl)phenyl]amine; 4-(1,2,4-Triazol-1-yl)aniline

登记号

• CAS号: 6523-49-5
• MDL号: MFCD00171470
• PubChem SID: 162032035
• PubChem CID: 735826

理论计算性质

• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48856944
• LogD (pH = 7.4): 0.54288
• Log P: 0.54361874
• 摩尔折射率: 48.2942 cm^3
• 极化性: 17.65463 Å^3

分子性质

理化性质

• 熔点: 140 - 142°C
• 疏水性(logP): 0.841

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

Toronto Research Chemicals - T767455

4-(1,2,4-Triazol-1-yl)aniline is used in the preparation of pyrimidine compounds that inhibit anaplastic lymphoma kinase and are useful in the treatment of cancers.

参考文献

• Gunby., et al.: J. Med. Chem., 49, 5759 (2006)