sodium 4-(2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]phenyl}diazen-1-yl)benzene-1-sulfonate

• ChemBase ID: 103694
• Molecular Formular: C22H15N4NaO4S
• Molecular Mass: 454.43367
• Monoisotopic Mass: 454.07117026
• SMILES: [Na+].Oc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+]
• InChI: InChI=1S/C22H16N4O4S.Na/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/p-1
• InChIKey: QERXHBDEEFLTOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]phenyl}diazen-1-yl)benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-(2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]phenyl}diazen-1-yl)benzenesulfonate
• Synonyms: ACID RED 151

Database IDs

• CAS Number: 6406-56-0
• EC Number: 229-029-9
• PubChem SID: 162103096
• PubChem CID: 23700829

CALCULATED PROPERTIES

• Acid pKa: -3.3127172
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.275456
• LogD (pH = 7.4): 4.2754025
• Log P: 4.6528006
• Molar Refractivity: 122.6279 cm^3
• Polarizability: 45.387928 Å^3
• Polar Surface Area: 126.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DB7084500

Product Information

• Purity: Dye Content ~40%

DETAILS

MP Biomedicals - 02152611

C.I. 26900
Dye content: ~ 40%