sodium 5-(2-{2,4-diamino-5-[2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-1-sulfonate

• ChemBase ID: 138414
• Molecular Formular: C22H16N7NaO6S
• Molecular Mass: 529.46051
• Monoisotopic Mass: 529.07804655
• SMILES: c1cc2c(cccc2S(=O)(=O)[O-])c(c1)/N=N/c1cc(c(cc1N)N)/N=N/c1cc(ccc1O)[N+](=O)[O-].[Na+]
• Canonical SMILES: Nc1cc(N)c(cc1/N=N/c1cccc2c1cccc2S(=O)(=O)[O-])/N=N/c1cc(ccc1O)[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C22H17N7O6S.Na/c23-15-10-16(24)19(27-28-20-9-12(29(31)32)7-8-21(20)30)11-18(15)26-25-17-5-1-4-14-13(17)3-2-6-22(14)36(33,34)35;/h1-11,30H,23-24H2,(H,33,34,35);/q;+1/p-1
• InChIKey: KHXQQMBFMDTPSD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-(2-{2,4-diamino-5-[2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-1-sulfonate
• IUPAC Traditional name: sodium 5-(2-{2,4-diamino-5-[2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-1-sulfonate
• Synonyms: 5-[2,4-Diamino-5-(2-hydroxy-5-nitrophenylazo)phenylazo]-1-naphthalenesulfonic acid sodium salt; Mordant Brown 1

Database IDs

• CAS Number: 3564-15-6
• EC Number: 222-640-1
• MDL Number: MFCD00003994
• PubChem SID: 162232670; 24851676
• PubChem CID: 5483130
• Color Index Number: 20110

CALCULATED PROPERTIES

• Acid pKa: -6.895959
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 2.5578318
• LogD (pH = 7.4): 2.5496438
• Log P: 3.6124425
• Molar Refractivity: 139.3534 cm^3
• Polarizability: 49.620617 Å^3
• Polar Surface Area: 224.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 373 nm; λmax 487 nm (2nd)

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 40%
• Linear Formula: (H2N)2C6H2[N=NC6H3(OH)NO2]N=NC10H6SO3Na