trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonate

• ChemBase编号: 103514
• 分子式: C25H15Cl3N9Na3O10S3
• 平均质量: 872.96421
• 单一同位素质量: 870.88626661
• SMILES: [Na+].[Na+].[Na+].Cc1nn(c(O)c1/N=N/c1c(ccc(Nc2nc(Cl)nc(Nc3ccc(cc3)S(=O)(=O)[O-])n2)c1)S(=O)(=O)[O-])c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]
• Canonical SMILES: Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc(c(c1)/N=N/c1c(C)nn(c1O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,38H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/q;3*+1/p-3
• InChIKey: QXJTZPSZQDHAKZ-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonate
• IUPAC传统名: tripotassium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methylpyrazol-1-yl)benzenesulfonate; trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methylpyrazol-1-yl)benzenesulfonate
• 别名: Cibacron Brilliant Yellow 3G-P; REACTIVE YELLOW 2; Reactive yellow 2; Cibacron Brilliant Yellow 3G-P

登记号

• CAS号: 50662-99-2
• EC号: 256-692-1
• MDL号: MFCD00009778
• PubChem SID: 162090998; 24853688
• PubChem CID: 6364601
• Color Index Number: 18972

理论计算性质

• Acid pKa: -3.4481013
• 质子受体: 18
• 质子供体: 3
• LogD (pH = 5.5): -1.4526114
• LogD (pH = 7.4): -2.394914
• Log P: -2.436848
• 摩尔折射率: 181.503 cm^3
• 极化性: 69.67981 Å^3
• 极化表面积: 297.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 404 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

• 纯度: Dye Content ~65%
• Empirical Formula (Hill Notation): C25H19Cl3N9NaO10S3

详细说明

MP Biomedicals - 02152018

C.I. 18972
Dye Content: ~ 65%

Sigma Aldrich - 228478

包装
5, 25 g in glass bottle