disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzene-1-sulfonate

• ChemBase编号: 103687
• 分子式: C35H26N6Na2O10S3
• 平均质量: 832.78968
• 单一同位素质量: 832.06679262
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1c(cc(cc1)c1ccc(cc1)/N=N/c1c(O)n(nc1C)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1S(=O)(=O)[O-])c1ccc(cc1)/N=N/c1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C35H28N6O10S3.2Na/c1-22-3-16-31(17-4-22)54(49,50)51-29-14-10-27(11-15-29)36-38-32-20-7-25(21-33(32)53(46,47)48)24-5-8-26(9-6-24)37-39-34-23(2)40-41(35(34)42)28-12-18-30(19-13-28)52(43,44)45;;/h3-21,42H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
• InChIKey: DBWXHWIECBQPCI-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzene-1-sulfonate
• IUPAC传统名: dipotassium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzenesulfonate; disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzenesulfonate
• 别名: ACID ORANGE 63; Acid Orange 63

登记号

• CAS号: 15792-50-4
• EC号: 239-894-4
• MDL号: MFCD00003120
• PubChem SID: 24852031; 162103131
• PubChem CID: 9566053
• Color Index Number: 22870

理论计算性质

• Acid pKa: -2.8073664
• 质子受体: 14
• 质子供体: 1
• LogD (pH = 5.5): 3.3005664
• LogD (pH = 7.4): 2.3487756
• Log P: 3.8701837
• 摩尔折射率: 202.9448 cm^3
• 极化性: 78.40009 Å^3
• 极化表面积: 245.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 424 nm

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 45%
• Empirical Formula (Hill Notation): C35H26N6Na2O10S3

详细说明

MP Biomedicals - 02152604

C.I. 22870
Dye content: ~ 40%