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

• ChemBase ID: 798205
• Molecular Formular: C24H17N5O7
• Molecular Mass: 487.42108
• Monoisotopic Mass: 487.11279791
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1cc(ccc1)[N+](=O)[O-])O)N=Nc1c(ccc(c1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)
• InChIKey: SOFRHZUTPGJWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6471-49-4

CALCULATED PROPERTIES

• Acid pKa: 10.019342
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 5.87922
• LogD (pH = 7.4): 5.878224
• Log P: 5.879233
• Molar Refractivity: 133.4458 cm^3
• Polarizability: 48.576683 Å^3
• Polar Surface Area: 169.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%