4-[2-(2-chlorophenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide

• ChemBase ID: 798198
• Molecular Formular: C23H16ClN3O2
• Molecular Mass: 401.84504
• Monoisotopic Mass: 401.09310445
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1ccccc1)O)N=Nc1c(cccc1)Cl
• Canonical SMILES: O=C(c1cc2ccccc2c(c1O)N=Nc1ccccc1Cl)Nc1ccccc1
• InChI: InChI=1S/C23H16ClN3O2/c24-19-12-6-7-13-20(19)26-27-21-17-11-5-4-8-15(17)14-18(22(21)28)23(29)25-16-9-2-1-3-10-16/h1-14,28H,(H,25,29)
• InChIKey: XNANGTRPTFPPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-chlorophenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
• IUPAC Traditional name: 4-[2-(2-chlorophenyl)diazen-1-yl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
• Synonyms: 4-((2-chlorophenyl)azo)-3-hydroxy-n-phenyl-2-Naphthalenecarboxamide

Database IDs

• CAS Number: 6410-26-0

CALCULATED PROPERTIES

• Acid pKa: 10.356316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.7609744
• LogD (pH = 7.4): 6.7605057
• Log P: 6.7609806
• Molar Refractivity: 119.1464 cm^3
• Polarizability: 44.182125 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%