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

• ChemBase ID: 103248
• Molecular Formular: C12H18NNaO4S
• Molecular Mass: 295.33039
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: sodium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate; potassium 3-[ethyl(3-methylphenyl)amino]-2-hydroxypropane-1-sulfonate
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -0.58867055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9769788
• LogD (pH = 7.4): -1.034139
• Log P: 0.28501296
• Molar Refractivity: 69.8035 cm^3
• Polarizability: 27.607254 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245°C

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; ≥98.0% (dried material, NT)
• Impurities: 8-12% water
• Quality: for enzymic, spectrophotometric det. of H2O2; for enzymic, spectrophotometric determination of H2O2
• Empirical Formula (Hill Notation): C12H18NNaO4S

DETAILS

MP Biomedicals - 02151096

Sodium Salt
Modified Trinder Reagent

Sigma Aldrich - 04340

Other Notes
Water-soluble reagent for the enzymatic photometric determination of hydrogen peroxide1

REFERENCES

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