7-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid

• ChemBase ID: 798206
• Molecular Formular: C19H12Cl2N6O7S2
• Molecular Mass: 571.37058
• Monoisotopic Mass: 569.95859411
• SMILES: c1(cc2c(cc1)c(c(c(c2)S(=O)(=O)O)N=Nc1c(cccc1)S(=O)(=O)O)O)Nc1nc(nc(n1)Cl)Cl
• Canonical SMILES: Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2ccccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl
• InChI: InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)
• InChIKey: PXAHDGWGMUDBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid
• IUPAC Traditional name: 7-[(dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2-sulfonic acid
• Synonyms: 7-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((2-sulphophenyl)azo)Naphthalene-2-sulphonic acid

Database IDs

• CAS Number: 6522-74-3

CALCULATED PROPERTIES

• Acid pKa: -2.6500773
• H Acceptors: 13
• H Donor: 4
• LogD (pH = 5.5): 0.4923666
• LogD (pH = 7.4): 0.4923153
• Log P: 0.908217
• Molar Refractivity: 135.9461 cm^3
• Polarizability: 51.218307 Å^3
• Polar Surface Area: 204.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%