disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonic acid

• ChemBase编号: 798214
• 分子式: C18H14ClN3Na2O9S2++
• 平均质量: 561.881
• 单一同位素质量: 560.96553729
• SMILES: [Na+].[Na+].c1(cc2c(c(c1)NC(=O)C)c(c(c(c2)S(=O)(=O)O)N=Nc1c(ccc(c1)Cl)O)O)S(=O)(=O)O
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1cc(Cl)ccc1O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C18H14ClN3O9S2.2Na/c1-8(23)20-13-7-11(32(26,27)28)4-9-5-15(33(29,30)31)17(18(25)16(9)13)22-21-12-6-10(19)2-3-14(12)24;;/h2-7,24-25H,1H3,(H,20,23)(H,26,27,28)(H,29,30,31);;/q;2*+1
• InChIKey: ODFCJMWDVMOXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonic acid
• IUPAC传统名: disodium 3-[2-(5-chloro-2-hydroxyphenyl)diazen-1-yl]-5-acetamido-4-hydroxynaphthalene-2,7-disulfonic acid
• 别名: 5-(acetylamino)-3-((5-chloro-2-hydroxyphenyl)azo)-4-hydroxy-2,7-Naphthalenedisulfonic acid disodium salt

登记号

• CAS号: 6844-73-1

理论计算性质

• Acid pKa: -3.0782845
• 质子受体: 11
• 质子供体: 5
• LogD (pH = 5.5): -1.8173234
• LogD (pH = 7.4): -2.586288
• Log P: -1.346045
• 摩尔折射率: 121.7018 cm^3
• 极化性: 46.49223 Å^3
• 极化表面积: 203.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%