sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulfonate

• ChemBase ID: 74364
• Molecular Formular: C12H13N2NaO3S
• Molecular Mass: 288.29799
• Monoisotopic Mass: 288.05445757
• SMILES: S(=O)(=O)(c1cccc2c1cccc2NCCN)[O-].[Na+]
• Canonical SMILES: NCCNc1cccc2c1cccc2S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H14N2O3S.Na/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17;/h1-6,14H,7-8,13H2,(H,15,16,17);/q;+1/p-1
• InChIKey: HGWRACRQRUQQGH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulfonate
• IUPAC Traditional name: sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulfonate
• Synonyms: EDANS sodium salt; 5-[(2-Aminoethyl)amino]-1-naphthalenesulfonic Acid Monosodium Salt; N-(Aminoethyl)-5-naphthylamine-1-sulfonic Acid Sodium Salt; 1,5-EDANS, SODIUM SALT; Sodium 5-[(2-aminoethyl)amino]naphthalene-1-sulphonate; 1,5-EDANS; N-(Aminoethyl)-5-naphthylamine-1-sulfonic acid; 5-(2-Aminoethylamino)-1-naphthalenesulfonic acid sodium salt; 5-(2-氨乙基氨)-1-萘磺酸钠盐

Database IDs

• CAS Number: 100900-07-0
• MDL Number: MFCD00051474
• Beilstein Number: 4283850
• PubChem SID: 24890874; 162039283
• PubChem CID: 4116252

CALCULATED PROPERTIES

• Acid pKa: -1.592021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.19035502
• LogD (pH = 7.4): -0.19260974
• Log P: -0.19026396
• Molar Refractivity: 70.1526 cm^3
• Polarizability: 28.658417 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Warm Water
• Apperance: Light Yellow Powder
• Melting Point: >300°C; 320-322°C; 320-322°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Suitability: suitable for fluorescence

DETAILS

Toronto Research Chemicals - A609250

A fluorescent reagent with a terminal amine for derivatizaton. 1,5-EDANS has similar spectral properties to the naphthalenesulfonic acids.

REFERENCES

• Hudson, E.N., et l.: Biochem., 12, 4154 (1973)