sodium 4-hydroxy-3-[(E)-2-(2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate

• ChemBase ID: 103690
• Molecular Formular: C17H13N2NaO5S
• Molecular Mass: 380.35029
• Monoisotopic Mass: 380.04428681
• SMILES: [Na+].COc1c(cccc1)/N=N/c1cc(c2ccccc2c1O)S(=O)(=O)[O-]
• Canonical SMILES: COc1ccccc1/N=N/c1cc(c2c(c1O)cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C17H14N2O5S.Na/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1
• InChIKey: ZXGIHDNEIWPDFW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-3-[(E)-2-(2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate; sodium 4-hydroxy-3-[2-(2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate
• IUPAC Traditional name: sodium 4-hydroxy-3-[(E)-2-(2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate; sodium 4-hydroxy-3-[2-(2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate; potassium 4-hydroxy-3-[2-(2-methoxyphenyl)diazen-1-yl]naphthalene-1-sulfonate
• Synonyms: sodium 4-hydroxy-3-(2-methoxyphenylazo)Naphthalenesulphonate; Acid Red 4; AZO EOSIN; C.I. 14710; ACID RED 4

Database IDs

• CAS Number: 5858-39-9
• EC Number: 227-490-0
• MDL Number: MFCD00003939
• PubChem SID: 24852554; 162090742
• PubChem CID: 23719919
• Color Index Number: 14710

CALCULATED PROPERTIES

• Acid pKa: -2.3988767
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7118884
• LogD (pH = 7.4): 1.7118042
• Log P: 2.0754082
• Molar Refractivity: 94.7721 cm^3
• Polarizability: 36.692448 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: > 93°C
• Absorption Wavelength: λmax 376 nm; λmax 508 nm (2nd)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Purity: 97%; Dye Content ~45%
• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C17H13N2NaO5S

DETAILS

MP Biomedicals - 05204735

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152607

C.I. 14710
Dye content: ~ 45%