7-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

• ChemBase编号: 798206
• 分子式: C19H12Cl2N6O7S2
• 平均质量: 571.37058
• 单一同位素质量: 569.95859411
• SMILES: c1(cc2c(cc1)c(c(c(c2)S(=O)(=O)O)N=Nc1c(cccc1)S(=O)(=O)O)O)Nc1nc(nc(n1)Cl)Cl
• Canonical SMILES: Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl
• InChI: InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)
• InChIKey: PXAHDGWGMUDBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid
• IUPAC传统名: 7-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid
• 别名: 7-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((2-sulphophenyl)azo)Naphthalene-2-sulphonic acid

登记号

• CAS号: 6522-74-3

理论计算性质

• Acid pKa: -2.6500773
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): 0.4923666
• LogD (pH = 7.4): 0.4923153
• Log P: 0.908217
• 摩尔折射率: 135.9461 cm^3
• 极化性: 51.218307 Å^3
• 极化表面积: 204.39 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: 97%