1,4-diamino-2,3,9,10-tetrahydroanthracene-9,10-dione

• ChemBase ID: 125136
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: O=C1c2ccccc2C(=O)C2=C(CCC(=C12)N)N
• Canonical SMILES: O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N
• InChI: InChI=1S/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2
• InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diamino-2,3,9,10-tetrahydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-diamino-2,3-dihydroanthracene-9,10-dione
• Synonyms: Solvent violet 47; 1,4-Diamino-2,3-dihydroanthraquinone; 1,4-Diamino-2,3-dihydro-9,10-anthracenedione; 2,3-Dihydro-1,4-diaminoanthraquinone; C.I. Solvent Violet 47; NSC 23123

Database IDs

• CAS Number: 81-63-0
• PubChem SID: 162219486
• PubChem CID: 5354979
• Chemspider ID: 4511053
• Wikipedia Title: 1,4-Diamino-2,3-dihydroanthraquinone

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.61333394
• LogD (pH = 7.4): -0.5794055
• Log P: -0.57896185
• Molar Refractivity: 70.8214 cm^3
• Polarizability: 25.495993 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Soluble in hot nitrobenzene
• Apperance: Dark Greenish Brown Solid; Dark greenish to brownish powder
• Melting Point: >190°C (dec.); 248 - 252°C
• Boiling Point: 375.1°C
• Flash Point: 180.7 °C
• Density: 1.4 g/cm^3

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Main Hazard: Mutagenic; emits NO_x vapors when heated to decomposition.

DETAILS

Toronto Research Chemicals - D416280

An anthraquinone-derived dye. A product from the combustion of red and violet smoke mixtures.

REFERENCES

• Rubin, I.B., et al.: Analytica Chimica Acta, 155, 151 (1983)