8-[(2-aminoethyl)amino]naphthalene-1-sulfonic acid

• ChemBase ID: 74374
• Molecular Formular: C12H14N2O3S
• Molecular Mass: 266.31616
• Monoisotopic Mass: 266.07251332
• SMILES: N(c1cccc2c1c(ccc2)S(=O)(=O)O)CCN
• Canonical SMILES: NCCNc1cccc2c1c(ccc2)S(=O)(=O)O
• InChI: InChI=1S/C12H14N2O3S/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)
• InChIKey: XCNDHKWVELDQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-aminoethyl)amino]naphthalene-1-sulfonic acid
• IUPAC Traditional name: 8-[(2-aminoethyl)amino]naphthalene-1-sulfonic acid
• Synonyms: 8-(2-Aminoethylamino)-1-naphthalenesulfonic acid; N-(Aminoethyl)-8-naphthylamine-1-sulfonic Acid; 1,8-EDANS; N-(2-Aminoethyl)-8-naphthylamine-1-sulphonic acid; 8-(2-氨基乙氨基)-1-萘磺酸

Database IDs

• CAS Number: 50402-57-8
• EC Number: 256-576-0
• MDL Number: MFCD00055909
• PubChem SID: 162039293; 24890646
• PubChem CID: 2724036

CALCULATED PROPERTIES

• Acid pKa: -2.0227125
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.19022037
• LogD (pH = 7.4): -0.19260968
• Log P: -0.1902225
• Molar Refractivity: 71.2743 cm^3
• Polarizability: 28.750616 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Powder
• Melting Point: 345-350°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: ~85%

DETAILS

Apollo Scientific Ltd - OR0940T

A fluorescent reagent which reacts with sulfhydryl groupsi n proteins to yield a photostable covalent derivative.

Toronto Research Chemicals - A609400

A fluorescent reagent with a terminal amine for derivatization.

REFERENCES

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