disodium 5-acetamido-4-hydroxy-3-[(E)-2-(2-methylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 798202
• Molecular Formular: C19H15N3Na2O8S2
• Molecular Mass: 523.44724
• Monoisotopic Mass: 523.00959502
• SMILES: c1(cc2c(c(c1)NC(=O)C)c(c(c(c2)S(=O)(=O)[O-])/N=N/c1c(cccc1)C)O)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1C)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C19H17N3O8S2.2Na/c1-10-5-3-4-6-14(10)21-22-18-16(32(28,29)30)8-12-7-13(31(25,26)27)9-15(20-11(2)23)17(12)19(18)24;;/h3-9,24H,1-2H3,(H,20,23)(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2/b22-21+
• InChIKey: LGWXIBBJZQOXSO-ZPZFBZIMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-acetamido-4-hydroxy-3-[(E)-2-(2-methylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: disodium 5-acetamido-4-hydroxy-3-[(E)-2-(2-methylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: disodium 5-(acetylamino)-4-hydroxy-3-((o-tolyl)azo)Naphthalene-2,7-disulphonate

Database IDs

• CAS Number: 6441-93-6

CALCULATED PROPERTIES

• Log P: -0.77187073
• Molar Refractivity: 117.7139 cm^3
• Polarizability: 45.43885 Å^3
• Polar Surface Area: 188.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: -2.8462806
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.5747977
• LogD (pH = 7.4): -1.5749233

PROPERTIES

Product Information

• Purity: 97%