disodium 5-[2-(4-hydroxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-hydroxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate

• ChemBase ID: 102317
• Molecular Formular: C26H18N4Na2O8S2
• Molecular Mass: 624.55266
• Monoisotopic Mass: 624.03614412
• SMILES: [Na+].[Na+].Oc1ccc(cc1)/N=N/c1ccc(/C=C/c2c(cc(cc2)/N=N/c2ccc(O)cc2)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc(cc1)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)O.[Na+].[Na+]
• InChI: InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: YLDIUICHQPKMNH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(4-hydroxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-hydroxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-[2-(4-hydroxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-hydroxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate; disodium 5-[2-(4-hydroxyphenyl)diazen-1-yl]-2-(2-{4-[2-(4-hydroxyphenyl)diazen-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate
• Synonyms: Direct Yellow 4; BRILLIANT YELLOW; Brilliant Yellow; CHLORAZOL BRILLIANT YELLOW 3GS

Database IDs

• CAS Number: 3051-11-4
• EC Number: 221-267-1
• MDL Number: MFCD00007489
• Beilstein Number: 4122338
• PubChem SID: 162088395; 24852007
• PubChem CID: 5702677
• Color Index Number: 24890

CALCULATED PROPERTIES

• Acid pKa: -4.1912785
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 2.1257188
• LogD (pH = 7.4): 2.0463252
• Log P: 3.1290991
• Molar Refractivity: 153.1142 cm^3
• Polarizability: 56.265644 Å^3
• Polar Surface Area: 204.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 397 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: Dye Content ~85%
• Compostion: Dye content, 70%
• Visual Transition Interval: 6.5 - 8.0, orange to reddish-orange
• Empirical Formula (Hill Notation): C26H18N4Na2O8S2

DETAILS

MP Biomedicals - 05208229

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101115

C.I. 24890
Dye content: ~ 85%
Indicator:
pH range: 6.6-7.9.

Sigma Aldrich - 201375

Packaging
25, 100 g in glass bottle