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1,4-Diamino-2,3-dihydroanthrachinon
Nsc23123 · solventviolet47 · c.i.solventviolet47 · 1,4-Diamino-2,3-dihy · Smoke Royal Purple · C.I.Solvent Violet 47:C.I.61690 · 1,4-Diaminoanthraquinoneleucoform · 2,3-dihydro-1,4-diamino-anthraquinon
Identifikatoren & physikalische Daten
| CAS No. | 81-63-0 |
|---|---|
| Summenformel | C14H12N2O2 |
| Durchschnittliche Molmasse | 240,26 g/mol |
| SMILES | N=C1CCC(=N)c2c1c(O)c1ccccc1c2O |
| InChIKey | SSGALQHXKMAJTL-UHFFFAOYSA-N |
| PubChem CID | 6687 |
| ChEMBL | CHEMBL3392069 |
| DTXSID | DTXSID70883261 |
| Lokaler Name | 1,4-Diamino-2,3-dihydroanthrachinon |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 88,2 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 346 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Schmelzpunkt | >190°C (dec.) |
| Siedepunkt | 382.97°C (rough estimate) |
| Dichte | 1.1613 (rough estimate) |
| Brechungsindex | 1.6180 (estimate) |
| Lagerbedingungen | -20°C Freezer, Under Inert Atmosphere |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 5.11±0.20(Predicted) |
| Farbe | Very Dark Green to Very Dark Brown |
| 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 |
| SMILES | C1(N)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=C(N)CC1 |
| CAS Datenbank | 81-63-0(CAS DataBase Reference) |
| NIST chemische Informationen | 9,10-Anthracenedione, 1,4-diamino-2,3-dihydro-(81-63-0) |
| EPA chemische Informationen | 9,10-Anthracenedione, 1,4-diamino-2,3-dihydro- (81-63-0) |
Sicherheit & Vorschriften
| TSCA-Inventar-Status | TSCA listed |
|---|
Anwendungen & Verwendung
Beschreibung
1,4-Diamino-2,3-dihydroanthraquinone (DDA) is a dark purple needle crystal. It is insoluble in water, but soluble in benzene, pyridine, nitrobenzene, and aniline. Can be used to prepare purple smoke bombs. It is highly susceptible to oxidation to 1,4-diaminoanthraquinone (DAA) in the air or during smoke bomb burning. DDA is a weak mutagen in the Salmonella Reversin Assay, and a combustion or oxidation product in the same test, and DAA is a strong mutagen.