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

• ChemBase ID: 103246
• Molecular Formular: C12H18NNaO5S
• Molecular Mass: 311.32979
• Monoisotopic Mass: 311.08033796
• SMILES: [Na+].CCN(CC(O)CS(=O)(=O)[O-])c1cc(OC)ccc1
• Canonical SMILES: CCN(c1cccc(c1)OC)CC(CS(=O)(=O)[O-])O.[Na+]
• InChI: InChI=1S/C12H19NO5S.Na/c1-3-13(8-11(14)9-19(15,16)17)10-5-4-6-12(7-10)18-2;/h4-7,11,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
• InChIKey: CJUDSKIRZCSXJA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[ethyl(3-methoxyphenyl)amino]-2-hydroxypropane-1-sulfonate
• IUPAC Traditional name: potassium 3-[ethyl(3-methoxyphenyl)amino]-2-hydroxypropane-1-sulfonate
• Synonyms: ADOS; N-ETHYL-N-(2-HYDROXY-3-SULFOPROPYL)-m-ANISIDINE

Database IDs

• CAS Number: 82692-96-4
• PubChem SID: 162090654
• PubChem CID: 44134709

CALCULATED PROPERTIES

• Acid pKa: -0.98529255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7011557
• LogD (pH = 7.4): -1.7059551
• Log P: -0.39835438
• Molar Refractivity: 71.2255 cm^3
• Polarizability: 28.398481 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Store Under Nitrogen, Protect from light

DETAILS

MP Biomedicals - 02151094

Sodium Salt
Modified Trinder Reagent

REFERENCES

• Tamaoku, K., et al., Anal. Chim. Acta, 136: 121 (1982).