3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]-N-(2-methylphenyl)naphthalene-2-carboxamide

• ChemBase ID: 798211
• Molecular Formular: C25H20N4O4
• Molecular Mass: 440.4507
• Monoisotopic Mass: 440.14845514
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1c(cccc1)C)O)N=Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)[N+](=O)[O-])Nc1ccccc1C
• InChI: InChI=1S/C25H20N4O4/c1-15-7-3-6-10-21(15)26-25(31)20-13-17-8-4-5-9-19(17)23(24(20)30)28-27-22-14-18(29(32)33)12-11-16(22)2/h3-14,30H,1-2H3,(H,26,31)
• InChIKey: NWDMDFAMCIHORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]-N-(2-methylphenyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-4-[2-(2-methyl-5-nitrophenyl)diazen-1-yl]-N-(2-methylphenyl)naphthalene-2-carboxamide
• Synonyms: 3-hydroxy-4-((2-methyl-5-nitrophenyl)azo)-n-(2-methylphenyl)-2-Naphthalenecarboxamide

Database IDs

• CAS Number: 6655-84-1

CALCULATED PROPERTIES

• Acid pKa: 10.358897
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.1237564
• LogD (pH = 7.4): 7.1232905
• Log P: 7.1237626
• Molar Refractivity: 130.7445 cm^3
• Polarizability: 47.671635 Å^3
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%