sodium 1-amino-4-{[3-(ethenesulfonyl)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 158687
• Molecular Formular: C22H15N2NaO7S2
• Molecular Mass: 506.48347
• Monoisotopic Mass: 506.02183711
• SMILES: C=CS(=O)(=O)c1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: C=CS(=O)(=O)c1cccc(c1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C22H16N2O7S2.Na/c1-2-32(27,28)13-7-5-6-12(10-13)24-16-11-17(33(29,30)31)20(23)19-18(16)21(25)14-8-3-4-9-15(14)22(19)26;/h2-11,24H,1,23H2,(H,29,30,31);/q;+1/p-1
• InChIKey: ANOULJGZTVOIFB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-amino-4-{[3-(ethenesulfonyl)phenyl]amino}-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: sodium 1-amino-4-{[3-(ethenesulfonyl)phenyl]amino}-9,10-dioxoanthracene-2-sulfonate
• Synonyms: Acid Blue 215; Uniblue A sodium salt

Database IDs

• CAS Number: 14541-90-3
• EC Number: 238-573-6
• MDL Number: MFCD00010794
• PubChem SID: 162252823; 24857983
• PubChem CID: 23672572

CALCULATED PROPERTIES

• Acid pKa: -3.2368047
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.8568604
• LogD (pH = 7.4): 1.85687
• Log P: 2.1573682
• Molar Refractivity: 121.3786 cm^3
• Polarizability: 47.320152 Å^3
• Polar Surface Area: 163.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 596 nm

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C22H15N2NaO7S2

DETAILS

Sigma Aldrich - 298409

Application
Reactive stain for proteins
Packaging
1 g in glass bottle