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

• ChemBase ID: 798203
• Molecular Formular: C24H18N4O4
• Molecular Mass: 426.42412
• Monoisotopic Mass: 426.13280508
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1ccccc1)O)N=Nc1c(ccc(c1)[N+](=O)[O-])C
• Canonical SMILES: O=C(c1cc2ccccc2c(c1O)N=Nc1cc(ccc1C)[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C24H18N4O4/c1-15-11-12-18(28(31)32)14-21(15)26-27-22-19-10-6-5-7-16(19)13-20(23(22)29)24(30)25-17-8-3-2-4-9-17/h2-14,29H,1H3,(H,25,30)
• InChIKey: XYZMEPHFXJHGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6448-95-9

CALCULATED PROPERTIES

• Acid pKa: 10.35812
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.6103354
• LogD (pH = 7.4): 6.6098685
• Log P: 6.610341
• Molar Refractivity: 125.7033 cm^3
• Polarizability: 45.9066 Å^3
• Polar Surface Area: 117.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%