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

• ChemBase ID: 129578
• Molecular Formular: C21H15NO3
• Molecular Mass: 329.3487
• Monoisotopic Mass: 329.10519335
• SMILES: O=C1c2ccccc2C(=O)c2c1c(ccc2O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O
• InChI: InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3
• InChIKey: LJFWQNJLLOFIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-4-[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: solvent violet 13
• Synonyms: Solvent Violet 13; 1-hydroxy-4-((4-methylphenyl)amino)-9,10-anthracenedione

Database IDs

• CAS Number: 81-48-1
• PubChem SID: 162223868
• PubChem CID: 6680
• Chemspider ID: 6428
• Wikipedia Title: Solvent_Violet_13

CALCULATED PROPERTIES

• Acid pKa: 8.743838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.518239
• LogD (pH = 7.4): 6.4993753
• Log P: 6.518488
• Molar Refractivity: 96.6593 cm^3
• Polarizability: 36.407288 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 142-143 °C

Product Information

• Purity: 98%