potassium 6-[(4-methylphenyl)amino]naphthalene-2-sulfonate

• ChemBase ID: 103566
• Molecular Formular: C17H14KNO3S
• Molecular Mass: 351.46126
• Monoisotopic Mass: 351.03314599
• SMILES: [K+].Cc1ccc(Nc2cc3ccc(cc3cc2)S(=O)(=O)[O-])cc1
• Canonical SMILES: Cc1ccc(cc1)Nc1ccc2c(c1)ccc(c2)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C17H15NO3S.K/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16;/h2-11,18H,1H3,(H,19,20,21);/q;+1/p-1
• InChIKey: GVDCHDBOXJUSDZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 6-[(4-methylphenyl)amino]naphthalene-2-sulfonate
• IUPAC Traditional name: potassium 6-[(4-methylphenyl)amino]naphthalene-2-sulfonate; potassium ion 6-[(4-methylphenyl)amino]naphthalene-2-sulfonate
• Synonyms: 2-(p-Toluidino)-6-naphthalenesulfonic acid potassium salt; TNS; 6-p-TOLUIDINO-2-NAPHTHALENESULFONIC ACID

Database IDs

• CAS Number: 32752-10-6
• EC Number: 251-196-1
• MDL Number: MFCD00004091
• PubChem SID: 24865944; 162102883
• PubChem CID: 23666335

CALCULATED PROPERTIES

• Acid pKa: -1.8372462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7206607
• LogD (pH = 7.4): 1.7205787
• Log P: 2.5656726
• Molar Refractivity: 85.5364 cm^3
• Polarizability: 34.80935 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 85%
• Grade: technical grade
• Linear Formula: CH3C6H4NHC10H6SO3K

DETAILS

MP Biomedicals - 02152150

Potassium Salt
Crystalline
Fluorescent probe for conformation studies of proteins.

Sigma Aldrich - 414573

Packaging
1 g in glass bottle

REFERENCES

• Biochemistry, 4: 1908, (1966).
• Eur. J. Biochem., 50, 463, (1975).