disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase编号: 103692
• 分子式: C23H17N3Na2O9S3
• 平均质量: 621.57032
• 单一同位素质量: 620.9922307
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2cc(c(/N=N/c3ccccc3)c(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H19N3O9S3.2Na/c1-14-7-9-17(10-8-14)36(28,29)26-19-13-18(37(30,31)32)11-15-12-20(38(33,34)35)22(23(27)21(15)19)25-24-16-5-3-2-4-6-16;;/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
• InChIKey: MHEPHJHRLWJBBX-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC传统名: dipotassium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• 别名: ACID RED 106; disodium 4-hydroxy-3-phenylazo-5-((p-tolyl)sulphonylamino)Naphthalene-2,7-disulphonate

登记号

• CAS号: 6844-74-2
• EC号: 229-931-2
• PubChem SID: 162090426
• PubChem CID: 5463898

理论计算性质

• Acid pKa: -3.0221558
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): -0.3291767
• LogD (pH = 7.4): -0.56123704
• Log P: 0.2790019
• 摩尔折射率: 139.6831 cm^3
• 极化性: 55.406662 Å^3
• 极化表面积: 205.52 Å^2
• 可自由旋转的化学键: 6
• 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)

产品相关信息

• 纯度: 97%; Dye Content ~50%

详细说明

MP Biomedicals - 02152609

C.I. 18110
Dye content: ~ 50%