7-hydroxy-8-[(E)-2-{2-methyl-4-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonic acid sodium

• ChemBase ID: 132865
• Molecular Formular: C24H20N4NaO7S2
• Molecular Mass: 563.55797
• Monoisotopic Mass: 563.06711028
• SMILES: Cc1cc(ccc1/N=N/c1c(ccc2c1c(ccc2)S(=O)(=O)O)O)/N=N/c1ccc(cc1C)S(=O)(=O)O.[Na]
• Canonical SMILES: Cc1cc(ccc1/N=N/c1c(O)ccc2c1c(ccc2)S(=O)(=O)O)/N=N/c1ccc(cc1C)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C24H20N4O7S2.Na/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35;/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35);/b26-25+,28-27+
• InChIKey: JYSANNNVNOQFAN-UFVBRFPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-[(E)-2-{2-methyl-4-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonic acid sodium
• IUPAC Traditional name: 7-hydroxy-8-[(E)-2-{2-methyl-4-[(E)-2-(2-methyl-4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl]naphthalene-1-sulfonic acid sodium
• Synonyms: Acid Red 71; Crocein Scarlet 7B

Database IDs

• CAS Number: 6226-76-2
• MDL Number: MFCD00056588
• PubChem SID: 24893109; 162227142
• PubChem CID: 16219174
• Color Index Number: 27165

CALCULATED PROPERTIES

• Acid pKa: -3.262419
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 2.10681
• LogD (pH = 7.4): 2.106747
• Log P: 3.0034962
• Molar Refractivity: 144.4545 cm^3
• Polarizability: 53.66102 Å^3
• Polar Surface Area: 178.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, ~70%