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

• ChemBase ID: 108486
• Molecular Formular: C22H18N2O2
• Molecular Mass: 342.39052
• Monoisotopic Mass: 342.13682783
• SMILES: CNc1ccc(Nc2ccc(C)cc2)c2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H18N2O2/c1-13-7-9-14(10-8-13)24-18-12-11-17(23-2)19-20(18)22(26)16-6-4-3-5-15(16)21(19)25/h3-12,23-24H,1-2H3
• InChIKey: ITYXXSSJBOAGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)-4-[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-(methylamino)-4-[(4-methylphenyl)amino]anthracene-9,10-dione
• Synonyms: SUDAN BLUE

Database IDs

• CAS Number: 128-85-8
• PubChem SID: 162088904
• PubChem CID: 67195

CALCULATED PROPERTIES

• Acid pKa: 19.821344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.28917
• LogD (pH = 7.4): 6.2947598
• Log P: 6.2948313
• Molar Refractivity: 104.8722 cm^3
• Polarizability: 38.7953 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207537

MP Biomedicals Rare Chemical collection