sodium 8-[(2-aminoethyl)amino]naphthalene-1-sulfonate

• ChemBase ID: 160136
• Molecular Formular: C12H13N2NaO3S
• Molecular Mass: 288.29799
• Monoisotopic Mass: 288.05445757
• SMILES: c1ccc2c(c1S(=O)(=O)[O-])c(ccc2)NCCN.[Na+]
• Canonical SMILES: NCCNc1cccc2c1c(ccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H14N2O3S.Na/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)18(15,16)17;/h1-6,14H,7-8,13H2,(H,15,16,17);/q;+1/p-1
• InChIKey: LBEPKDURQAZBIS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 8-[(2-aminoethyl)amino]naphthalene-1-sulfonate
• IUPAC Traditional name: sodium 8-[(2-aminoethyl)amino]naphthalene-1-sulfonate
• Synonyms: 1,8-EDANS Sodium Salt; 8-[(2-Aminoethyl)amino]-1-naphthalenesulfonic Acid Sodium Salt; N-(Aminoethyl)-8-naphthylamine-1-sulfonic Acid Sodium Salt

Database IDs

• CAS Number: 185503-88-2
• PubChem SID: 162254271
• PubChem CID: 4116253

CALCULATED PROPERTIES

• Acid pKa: -2.0227125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19022037
• LogD (pH = 7.4): -0.19260968
• Log P: -0.1902225
• Molar Refractivity: 70.1526 cm^3
• Polarizability: 28.658535 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Greenish-Brown Crystals

DETAILS

Toronto Research Chemicals - A609405

A fluorescent reagent with a terminal amine for derivatization.

REFERENCES

• Hudson, E.N. and Weber, G.: Biochem, 12(21)
• 4154-4161 (1973)