2-(4-aminophenyl)-6-hydroxy-4H-chromen-4-one

• ChemBase编号: 74390
• 分子式: C15H11NO3
• 平均质量: 253.25274
• 单一同位素质量: 253.07389322
• SMILES: o1c(cc(=O)c2c1ccc(c2)O)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C15H11NO3/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,17H,16H2
• InChIKey: YBQRUOMICVULNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-aminophenyl)-6-hydroxy-4H-chromen-4-one
• IUPAC传统名: 2-(4-aminophenyl)-6-hydroxychromen-4-one
• 别名: 4'-Amino-6-hydroxyflavone; Aminogenistein

登记号

• CAS号: 132018-32-7
• MDL号: MFCD00236439
• PubChem SID: 162039309
• PubChem CID: 125519

理论计算性质

• Acid pKa: 9.137149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.831059
• LogD (pH = 7.4): 1.8270131
• Log P: 1.8348938
• 摩尔折射率: 73.6525 cm^3
• 极化性: 27.007645 Å^3
• 极化表面积: 72.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Solid
• 熔点: 193-194°C

详细说明

Apollo Scientific Ltd - OR0975T

Inhibits the protein-tyrosine kinase activity of p561ck(IC50=1.2uM)

Toronto Research Chemicals - A609750

Inhibits protein-tyrosine kinase activity of p56lck (IC50 = 1.2uM).

参考文献

• Cushman, M., et al.: J. Med. Chem., 34, 798 (1991)