1,4-diamino-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 109808
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C14H10N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6H,15-16H2
• InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diamino-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: disperse violet 1
• Synonyms: 1,4-DIAMINOANTHRAQUINONE TECHNICAL GRADE; 1,4-Diaminoanthraquinone; 1,4-Diaminoanthracene-9,10-dione; 1,4-Diamino-9,10-anthraquinone; Acetate Red Violet R; Acetoquinone Light Heliotrope NL; Acetylon Fast Red Violet R; Akasperse Violet 3R; Amacel Heliotrope R; Cibacet Violet 2R; C.I. 61100; NSC 63807; NSC 7833; Krisolamine; Violet 14447; 1,4-Diaminoanthraquinone; 1,4-二氨基蒽醌

Database IDs

• CAS Number: 128-95-0
• EC Number: 204-922-6
• MDL Number: MFCD00001224
• Beilstein Number: 2216556
• PubChem SID: 162095357; 24862847
• PubChem CID: 31420

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.556284
• LogD (pH = 7.4): 2.5607963
• Log P: 2.5608542
• Molar Refractivity: 70.5518 cm^3
• Polarizability: 25.582048 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Dark Violet Solid
• Melting Point: ~260 °C; 254-257°C; 260-265°C; 265-269 °C(lit.)
• Flash Point: 340 °C; 644 °F

Safety Information

• Storage Condition: Amber Vial, Refrigerator
• RTECS: CB6300000
• European Hazard Symbols: X
• German water hazard class: 2
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC); 90%; 95+%; 97%; tech. 90%
• Grade: TECHNICAL; technical; technical grade
• Empirical Formula (Hill Notation): C14H10N2O2

DETAILS

MP Biomedicals - 05212648

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 367834

Packaging
100 g in poly bottle

Toronto Research Chemicals - D416080

An anthraquinone derivative that is a potent and selective protein kinase CK1 delta inhibitor. Studies suggest that it has potential solar cell applications. Used in studies as a potential competitive non-peptidic inhibitor of HIV-1 proteinase.

REFERENCES

• Cozza, G. et al.: Bioorg. Med. Chem. Lett., 18, 5672 (2008)
• Brovelli, F. et al.: Polym. Bull., 58, 521 (2008)
• Brinkworth, R.I. et al.: Biochim. Biophys. Acta, Prot. Struct. Mol. Enzymol., 1253, 5 (2008)