4,5-dihydroxy-3-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-6-[2-(5-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase编号: 103212
• 分子式: C24H20N4O14S4
• 平均质量: 716.694
• 单一同位素质量: 715.98588534
• SMILES: Cc1cc(/N=N/c2c(O)c3c(O)c(/N=N/c4c(cc(C)cc4)S(=O)(=O)O)c(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1cc(C)ccc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C24H20N4O14S4/c1-11-4-6-16(43(31,32)33)15(7-11)26-28-22-19(46(40,41)42)10-13-9-18(45(37,38)39)21(23(29)20(13)24(22)30)27-25-14-5-3-12(2)8-17(14)44(34,35)36/h3-10,29-30H,1-2H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
• InChIKey: HHAYDRCGDCIVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dihydroxy-3-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-6-[2-(5-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC传统名: 4,5-dihydroxy-3-[2-(4-methyl-2-sulfophenyl)diazen-1-yl]-6-[2-(5-methyl-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• 别名: 2,7-Bis(4-methyl-2-sulfonylazo)-chromotropic acid; DIMETHYL SULFONAZO III

登记号

• CAS号: 14979-11-4
• EC号: 239-057-3
• PubChem SID: 162090550
• PubChem CID: 71299683

理论计算性质

• Acid pKa: -4.0147123
• 质子受体: 18
• 质子供体: 6
• LogD (pH = 5.5): -4.5877576
• LogD (pH = 7.4): -4.588894
• Log P: -3.8848748
• 摩尔折射率: 167.6804 cm^3
• 极化性: 63.873924 Å^3
• 极化表面积: 307.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02150953

Indicator for the precipitation- titration of sulfate with Ba(ClO₄ )₂ .

参考文献

• B. Budesinsky, L. Krumlova, Anal. Chim. Acta, 39 : 375 (1967).
• H.F.R. Reijinders, et al., Fresenius Z. Anal. Chem., 300: 273 (1980).