sodium 3-(2-{3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl}diazen-1-yl)-4-hydroxybenzene-1-sulfonate

• ChemBase编号: 158721
• 分子式: C25H20N3NaO6S
• 平均质量: 513.49757
• 单一同位素质量: 513.09705066
• SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2c(c1O)/N=N/c1cc(ccc1O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2c(c1O)/N=N/c1cc(ccc1O)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C25H21N3O6S.Na/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29;/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34);/q;+1/p-1
• InChIKey: LKSHJHJGLORTGD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-(2-{3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl}diazen-1-yl)-4-hydroxybenzene-1-sulfonate
• IUPAC传统名: sodium 3-(2-{3-[(2,4-dimethylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl}diazen-1-yl)-4-hydroxybenzenesulfonate
• 别名: 二甲苯基蓝I钠盐; Magon sulfate; Xylidyl Blue I sodium salt; 4-Hydroxy-3-[2-hydroxy-3-(2,4-dimethylphenylaminocarbonyl)-1-naphthylazobenzenesulfonic acid sodium salt; Magonsulfonate; Xylidyl blue I

登记号

• CAS号: 14936-97-1
• EC号: 239-012-8
• MDL号: MFCD00003890
• Beilstein号: 4107363
• PubChem SID: 162252857; 24854925
• PubChem CID: 23696629

理论计算性质

• Acid pKa: -3.0219507
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.580327
• LogD (pH = 7.4): 2.4121563
• Log P: 3.9195454
• 摩尔折射率: 135.9057 cm^3
• 极化性: 50.916054 Å^3
• 极化表面积: 151.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 612 nm

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 线性分子式: HOC6H3[N=NC10H5(OH)[CONHC6H3(CH3)2]]SO3Na

详细说明

Sigma Aldrich - 248266

包装
1, 5 g in glass bottle

参考文献

• Complexometric reagent for Mg.