1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798631
• Molecular Formular: C21H13Br2NO3
• Molecular Mass: 487.14082
• Monoisotopic Mass: 484.92621728
• SMILES: c1ccc2C(=O)c3c(ccc(c3C(=O)c2c1)Nc1c(cc(cc1Br)C)Br)O
• Canonical SMILES: Cc1cc(Br)c(c(c1)Br)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O
• InChI: InChI=1S/C21H13Br2NO3/c1-10-8-13(22)19(14(23)9-10)24-15-6-7-16(25)18-17(15)20(26)11-4-2-3-5-12(11)21(18)27/h2-9,24-25H,1H3
• InChIKey: GUTWGLKCVAFMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-[(2,6-dibromo-4-methylphenyl)amino]-4-hydroxyanthracene-9,10-dione
• Synonyms: 1-((2,6-dibromo-4-methylphenyl)amino)-4-hydroxy-9,10-anthracenedione

Database IDs

• CAS Number: 68239-61-2

CALCULATED PROPERTIES

• Acid pKa: 8.710558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.055728
• LogD (pH = 7.4): 8.035395
• Log P: 8.055993
• Molar Refractivity: 111.9049 cm^3
• Polarizability: 42.017197 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%