disodium 3-[2-(4-aminophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase编号: 109513
• 分子式: C16H11N3Na2O8S2
• 平均质量: 483.38338
• 单一同位素质量: 482.97829489
• SMILES: [Na+].[Na+].Nc1ccc(cc1)/N=N/c1c(O)c2c(cc(cc2O)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1c(O)c2c(O)cc(cc2cc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H13N3O8S2.2Na/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21;;/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
• InChIKey: BBWPEJUNPNPWJI-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 3-[2-(4-aminophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC传统名: dipotassium 3-[2-(4-aminophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonate
• 别名: ACID VIOLET

登记号

• CAS号: 1681-60-3
• EC号: 216-859-1
• PubChem SID: 162095223
• PubChem CID: 5464520

理论计算性质

• Acid pKa: -3.0888567
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): -2.3472788
• LogD (pH = 7.4): -2.6822605
• Log P: 0.1181688
• 摩尔折射率: 104.491 cm^3
• 极化性: 40.574673 Å^3
• 极化表面积: 205.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05211380

MP Biomedicals Rare Chemical collection