methyl 2-(2-{2-hydroxy-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]naphthalen-1-yl}diazen-1-yl)benzoate

• ChemBase ID: 798357
• Molecular Formular: C26H19N5O5
• Molecular Mass: 481.45956
• Monoisotopic Mass: 481.13861873
• SMILES: c1(C(=O)OC)c(cccc1)N=Nc1c2ccccc2cc(c1O)C(=O)Nc1cc2c([nH]c(=O)[nH]2)cc1
• Canonical SMILES: COC(=O)c1ccccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C26H19N5O5/c1-36-25(34)17-8-4-5-9-19(17)30-31-22-16-7-3-2-6-14(16)12-18(23(22)32)24(33)27-15-10-11-20-21(13-15)29-26(35)28-20/h2-13,32H,1H3,(H,27,33)(H2,28,29,35)
• InChIKey: IESSXLDTYTXHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-{2-hydroxy-3-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)carbamoyl]naphthalen-1-yl}diazen-1-yl)benzoate
• IUPAC Traditional name: methyl 2-(2-{2-hydroxy-3-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)carbamoyl]naphthalen-1-yl}diazen-1-yl)benzoate
• Synonyms: 2-((3-(((2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)amino)-carbonyl)-2-hydroxy-1-naphthalenyl)-azo)-benzoic acid methyl ester

Database IDs

• CAS Number: 6985-92-8

CALCULATED PROPERTIES

• Acid pKa: 10.338606
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.33257
• LogD (pH = 7.4): 5.3320823
• Log P: 5.3325763
• Molar Refractivity: 140.3037 cm^3
• Polarizability: 50.1493 Å^3
• Polar Surface Area: 141.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%