4-[2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide

• ChemBase ID: 798359
• Molecular Formular: C24H15Cl2N5O3
• Molecular Mass: 492.3136
• Monoisotopic Mass: 491.05519473
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1)O)N=Nc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)Cl
• InChI: InChI=1S/C24H15Cl2N5O3/c25-13-5-7-17(26)19(10-13)30-31-21-15-4-2-1-3-12(15)9-16(22(21)32)23(33)27-14-6-8-18-20(11-14)29-24(34)28-18/h1-11,32H,(H,27,33)(H2,28,29,34)
• InChIKey: NAEXAHVLTQKKCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• IUPAC Traditional name: 4-[2-(2,5-dichlorophenyl)diazen-1-yl]-3-hydroxy-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)naphthalene-2-carboxamide
• Synonyms: 4-(2-(2,5-dichlorophenyl)diazenyl)-n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-hydroxy-2-naphthalenecarboxamide

Database IDs

• CAS Number: 1860-12-7

CALCULATED PROPERTIES

• Acid pKa: 10.337739
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 6.5371823
• LogD (pH = 7.4): 6.5366936
• Log P: 6.5371885
• Molar Refractivity: 137.888 cm^3
• Polarizability: 49.501827 Å^3
• Polar Surface Area: 115.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%