sodium 4-[2-(4-aminophenyl)diazen-1-yl]benzene-1-sulfonate

• ChemBase ID: 302263
• Molecular Formular: C12H10N3NaO3S
• Molecular Mass: 299.28087
• Monoisotopic Mass: 299.03405648
• SMILES: c1cc(ccc1N)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H11N3O3S.Na/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18;/h1-8H,13H2,(H,16,17,18);/q;+1/p-1
• InChIKey: FIXVWFINKCQNFG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(4-aminophenyl)diazen-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-[2-(4-aminophenyl)diazen-1-yl]benzenesulfonate
• Synonyms: 4-Aminoazobenzene-4'-sulfonic acid sodium salt; 4-氨基偶氮苯-4'-磺酸钠盐

Database IDs

• CAS Number: 2491-71-6
• EC Number: 219-657-1
• MDL Number: MFCD00035564
• Beilstein Number: 8098548

CALCULATED PROPERTIES

• Acid pKa: -2.722793
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5062095
• LogD (pH = 7.4): 0.35700428
• Log P: 2.4498887
• Molar Refractivity: 74.5782 cm^3
• Polarizability: 27.227373 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%