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

• ChemBase ID: 798187
• Molecular Formular: C23H15Cl2N3O2
• Molecular Mass: 436.2901
• Monoisotopic Mass: 435.0541321
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1ccccc1)O)N=Nc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,29H,(H,26,30)
• InChIKey: HXJSTOXKASOAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6041-94-7

CALCULATED PROPERTIES

• Acid pKa: 10.356132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.365019
• LogD (pH = 7.4): 7.36455
• Log P: 7.365025
• Molar Refractivity: 123.9512 cm^3
• Polarizability: 46.038963 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%