sodium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate

• ChemBase编号: 103248
• 分子式: C12H18NNaO4S
• 平均质量: 295.33039
• 单一同位素质量: 295.08542334
• SMILES: [Na+].CCN(CC(O)CS(=O)(=O)[O-])c1cc(C)ccc1
• Canonical SMILES: CCN(c1cccc(c1)C)CC(CS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
• InChIKey: IRQRBVOQGUPTLG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate
• IUPAC传统名: sodium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate; potassium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate
• 别名: 3-(N-乙基-3-甲基苯胺基)-2-羟基丙磺酸钠; 3-(N-乙基-间甲苯胺基)-2-羟基丙磺酸 钠盐; N-乙基-N-(2-羟基-3-磺丙基)-间甲苯胺 钠盐; N-乙基-N-(2-羟基-3-磺丙基)-间甲苯胺钠; 3-(N-乙基-3-甲基苯胺基)-2-羟基丙磺酸 钠盐; 3-(N-Ethyl-3-methylanilino)-2-hydroxypropanesulfonic acid sodium salt; Sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropanesulfonate; Sodium N-ethyl-N-(2-hydroxy-3-sulfopropyl)-m-toluidine; TOOS; N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-m-toluidine sodium salt; 3-(N-Ethyl-m-toluidino)-2-hydroxypropanesulfonic acid sodium salt; N-ETHYL-N-(2-HYDROXY-3-SULFOPROPYL)-m-TOLUIDINE

登记号

• CAS号: 82692-93-1
• MDL号: MFCD00040641
• Beilstein号: 5689521
• PubChem SID: 24894680; 162102917; 24845725
• PubChem CID: 23676159

理论计算性质

• Acid pKa: -0.58867055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9769788
• LogD (pH = 7.4): -1.034139
• Log P: 0.28501296
• 摩尔折射率: 69.8035 cm^3
• 极化性: 27.607254 Å^3
• 极化表面积: 80.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 245°C

安全信息

• 保存条件: 2-8°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0%; ≥98.0% (dried material, NT)
• 杂质: 8-12% water
• 品质说明: for enzymic, spectrophotometric det. of H2O2; for enzymic, spectrophotometric determination of H2O2
• Empirical Formula (Hill Notation): C12H18NNaO4S

详细说明

MP Biomedicals - 02151096

Sodium Salt
Modified Trinder Reagent

Sigma Aldrich - 04340

Other Notes
用于酶分光光度法检测过氧化氢的水溶试剂1

参考文献

• Tamaoku, K., et al., Chem. Pharm. Bull, 30: 2492 (1982).