3-hydroxy-N-(2-methylphenyl)-4-[2-(2,4,5-trichlorophenyl)diazen-1-yl]naphthalene-2-carboxamide

• ChemBase编号: 798207
• 分子式: C24H16Cl3N3O2
• 平均质量: 484.76174
• 单一同位素质量: 483.03080981
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1c(cccc1)C)O)N=Nc1c(cc(c(c1)Cl)Cl)Cl
• Canonical SMILES: O=C(c1cc2ccccc2c(c1O)N=Nc1cc(Cl)c(cc1Cl)Cl)Nc1ccccc1C
• InChI: InChI=1S/C24H16Cl3N3O2/c1-13-6-2-5-9-20(13)28-24(32)16-10-14-7-3-4-8-15(14)22(23(16)31)30-29-21-12-18(26)17(25)11-19(21)27/h2-12,31H,1H3,(H,28,32)
• InChIKey: JQNJCQYNSLCFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(2-methylphenyl)-4-[2-(2,4,5-trichlorophenyl)diazen-1-yl]naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-(2-methylphenyl)-4-[2-(2,4,5-trichlorophenyl)diazen-1-yl]naphthalene-2-carboxamide
• 别名: 3-hydroxy-n-(2-methylphenyl)-4-((2,4,5-trichlorophenyl)azo)Naphthalene-2-carboxamide

登记号

• CAS号: 6535-46-2

理论计算性质

• Acid pKa: 10.356924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 8.482485
• LogD (pH = 7.4): 8.482017
• Log P: 8.4824915
• 摩尔折射率: 133.7972 cm^3
• 极化性: 49.715992 Å^3
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%