1-(methylamino)-4-(phenylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 156178
• Molecular Formular: C21H16N2O2
• Molecular Mass: 328.36394
• Monoisotopic Mass: 328.12117776
• SMILES: CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1
• Canonical SMILES: CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1
• InChI: InChI=1S/C21H16N2O2/c1-22-16-11-12-17(23-13-7-3-2-4-8-13)19-18(16)20(24)14-9-5-6-10-15(14)21(19)25/h2-12,22-23H,1H3
• InChIKey: TVBNRFCUTVWHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylamino)-4-(phenylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-(methylamino)-4-(phenylamino)anthracene-9,10-dione
• Synonyms: 1-Anilino-4-(methylamino)anthraquinone; Disperse blue 24; Solvent blue 19; Oracet Blue B

Database IDs

• CAS Number: 12769-16-3
• MDL Number: MFCD00151498
• Beilstein Number: 2819469
• PubChem SID: 162250316
• PubChem CID: 76647
• Color Index Number: 61515

CALCULATED PROPERTIES

• Acid pKa: 19.47282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.775774
• LogD (pH = 7.4): 5.7813387
• Log P: 5.7814097
• Molar Refractivity: 99.831 cm^3
• Polarizability: 37.03017 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy
• Empirical Formula (Hill Notation): C21H16N2O2