4-amino-3-[2-(4-aminophenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

• ChemBase编号: 796401
• 分子式: C22H18N6O7S2
• 平均质量: 542.54432
• 单一同位素质量: 542.06783895
• SMILES: c1(cc2c(c(c1N=Nc1ccccc1)O)c(c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)N)N)S(=O)(=O)O
• Canonical SMILES: Nc1ccc(cc1)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C22H18N6O7S2/c23-13-6-8-15(9-7-13)26-27-20-16(36(30,31)32)10-12-11-17(37(33,34)35)21(22(29)18(12)19(20)24)28-25-14-4-2-1-3-5-14/h1-11,29H,23-24H2,(H,30,31,32)(H,33,34,35)
• InChIKey: GBUZSOVDCZSPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-3-[2-(4-aminophenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• IUPAC传统名: 4-amino-3-[2-(4-aminophenyl)diazen-1-yl]-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• 别名: 4-amino-3-[(4-aminophenyl)azo]-5-hydroxy-6-(phenylazo)naphthalene-2,7-disulphonic acid

登记号

• CAS号: 542-91-1

理论计算性质

• Acid pKa: -3.0651257
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): -0.44993696
• LogD (pH = 7.4): -0.57625544
• Log P: 2.002526
• 摩尔折射率: 143.7729 cm^3
• 极化性: 52.47432 Å^3
• 极化表面积: 230.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%