3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonic acid

• ChemBase ID: 103247
• Molecular Formular: C13H21NO6S
• Molecular Mass: 319.37394
• Monoisotopic Mass: 319.1089584
• SMILES: CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1
• Canonical SMILES: CCN(c1cc(OC)cc(c1)OC)CC(CS(=O)(=O)O)O
• InChI: InChI=1S/C13H21NO6S/c1-4-14(8-11(15)9-21(16,17)18)10-5-12(19-2)7-13(6-10)20-3/h5-7,11,15H,4,8-9H2,1-3H3,(H,16,17,18)
• InChIKey: BTIDJAQNJLWPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonic acid
• IUPAC Traditional name: 3-[(3,5-dimethoxyphenyl)(ethyl)amino]-2-hydroxypropane-1-sulfonic acid
• Synonyms: N-Ethyl-N-(2-hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt; DAOS; N-ETHYL-N-(2-HYDROXY-3-SULFOPROPYL)-3,5-DIMETHOXYANILINE; N-乙基-N-(2-羟基-3-磺丙基)-3,5-二甲氧基苯胺 钠盐

Database IDs

• CAS Number: 83777-30-4
• MDL Number: MFCD00057627
• PubChem SID: 162090641; 24894673
• PubChem CID: 134346

CALCULATED PROPERTIES

• Acid pKa: -1.2287395
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8629527
• LogD (pH = 7.4): -1.8636787
• Log P: -0.55965614
• Molar Refractivity: 78.8104 cm^3
• Polarizability: 31.064665 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02151095

Sodium Salt
Modified Trinder Reagent

Sigma Aldrich - E8381

包装
1 g in poly bottle

REFERENCES

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