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4,8-Dihydroxychinolin-2-carbonsure
xanthurenate · 4,8-DIHYDROXYQUINOLINE-2-CARBOXYLIC ACID · NSC 401570 · JACS-59-00-7 · XANTHURIC ACID · XENTHURENIC ACID · Xanthurenic acid · TIMTEC-BB SBB003498
Identifikatoren & physikalische Daten
| CAS No. | 59-00-7 |
|---|---|
| Summenformel | C10H7NO4 |
| Durchschnittliche Molmasse | 205,17 g/mol |
| Monoisotopische Masse | 205,0375077 g/mol |
| SMILES | O=C(O)c1cc(=O)c2cccc(O)c2[nH]1 |
| InChIKey | FBZONXHGGPHHIY-UHFFFAOYSA-N |
| PubChem CID | 5699 |
| ChEMBL | CHEMBL312535 |
| ChEBI | CHEBI:10072 |
| EC No. | 200-410-1 |
| DTXSID | DTXSID90207728 |
| Lokaler Name | 4,8-Dihydroxychinolin-2-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 86,6 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 336 |
| Schmelzpunkt | 289 °C297-298 °C (dec.)(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 137.7 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]132.51 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]140.4 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]134.6 Ų [M-H]- |
| Siedepunkt | 343.83°C (rough estimate) |
| Dichte | 1.3849 (rough estimate) |
| Brechungsindex | 1.5600 (estimate) |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | DMSO (Slightly, Heated), Water (Slightly, Heated) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 1.20±0.30(Predicted) |
| Farbe | Ochre |
| Merck | 14,10068 |
| BRN | 185954 |
| InChI | 1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) |
| InChIKey | FBZONXHGGPHHIY-UHFFFAOYSA-N |
| SMILES | OC(=O)c1cc(O)c2cccc(O)c2n1 |
| CAS Datenbank | 59-00-7(CAS DataBase Reference) |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2-Quinolinecarboxylic acid, 4,8-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29334900 |
| RTECS-Nr. | UZ9275000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Xanthurenic acid can be used as a substrate for the synthesis of: Silica-gel functionalized xanthurenic acid (4, 8-dihydroxyquinoline-2-carboxylic acid) as an adsorbent for metal ions.N, N′-bis-((8-hydroxy-7-quinolinyl)methyl)-1,10-diaza-18-crown-6 ethers as fluorescent sensors of magnesium in living cells via one-pot Mannich reaction.Poly-xanthurenic acid (poly-Xa) for biosensing applications.