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5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenmethylen)disalicylsure
AURINTRICARBONIC ACID · bis(2-hydroxybenzoic acid) · ATA · SKL331 · e)-6-oxo- · aluminonfreeacid · TIMTEC-BB SBB005410 · aurintricarboxylicaci
Identifikatoren & physikalische Daten
| CAS No. | 4431-00-9 |
|---|---|
| Summenformel | C22H14O9 |
| Durchschnittliche Molmasse | 422,3 g/mol |
| Monoisotopische Masse | 422,06378203 g/mol |
| SMILES | O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O |
| InChIKey | GIXWDMTZECRIJT-UHFFFAOYSA-N |
| PubChem CID | 2259 |
| ChEMBL | CHEMBL275938 |
| ChEBI | CHEBI:87397 |
| EC No. | 224-628-1 |
| DTXSID | DTXSID9063453 |
| Lokaler Name | 5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenmethylen)disalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 169 |
| H-Brücken-Donoren | 5 |
| H-Brücken-Akzeptoren | 9 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 31 |
| Formalladung | 0 |
| Komplexität | 841 |
| Stoffklassen | Dyes -> Di- and Triaryl Dyes |
| Physical Description | Dark red powder[Alfa Aesar MSDS] |
| Collision Cross Section | 197.6 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 300 °C(lit.) |
| Siedepunkt | 458.99°C (rough estimate) |
| Dichte | 1.3860 (rough estimate) |
| Brechungsindex | 1.6230 (estimate) |
| Lagerbedingungen | +15C to +30C |
| Löslichkeit | 1 M NH4OH: 10 mg/mLInsoluble in water. |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 2.20±0.20(Predicted) |
| Farbe | dark red to brown |
| BRN | 2228904 |
| Hauptanwendungen | diagnostic assay manufacturinghematologyhistology |
| InChI | 1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31) |
| InChIKey | GIXWDMTZECRIJT-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(ccc1O)C(\c2ccc(O)c(c2)C(O)=O)=C3\C=CC(=O)C(=C3)C(O)=O |
| CAS Datenbank | 4431-00-9(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]-2-hydroxy- (4431-00-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | GU4790000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Aurintricarboxylic acid is employed as a powerful inhibitor of cellular processes, including apoptosis, that are dependent on the formation of protein-nucleic acid complexes. It binds to a FGF and reduces its angiogenic activity. Aurintricarboxylic Acid has been shown to inhibit apoptotic cell death in various cell types induced by a variety of factors. It Inhibits protein-nucleic acid interactions. It stimulates the tyrosine phosphorylation of MAP kinases.