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Succinylacetone
SUCCINYLACETONE · 4,6-dioxoheptanoicaci · [13C7]-Succinylacetone · 4,6-DIOXOHEPTANOIC ACID · Succinylacetone in Water · Heptanoic acid, 4,6-dioxo- · Succinylacetone-3,4,5,6,7-13C5 · 4,6-Dioxoheptanoic acid, 10 mM in DMSO
Identifikatoren & physikalische Daten
| CAS No. | 51568-18-4 |
|---|---|
| Summenformel | C7H10O4 |
| Durchschnittliche Molmasse | 158,15 g/mol |
| Monoisotopische Masse | 158,0579088 g/mol |
| SMILES | CC(=O)CC(=O)CCC(=O)O |
| InChIKey | WYEPBHZLDUPIOD-UHFFFAOYSA-N |
| PubChem CID | 5312 |
| ChEMBL | CHEMBL222824 |
| ChEBI | CHEBI:87897 |
| EC No. | 624-726-8 |
| DTXSID | DTXSID50199519 |
Chemische & physikalische Eigenschaften
| XLogP | -0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 71,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 183 |
| Schmelzpunkt | 66 - 67 °C66-67 °C(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 131.44 Ų [M-H]- [CCS Type: DTMethod: stepped-field] |
| Siedepunkt | 318.7±17.0 °C(Predicted) |
| Dichte | 1.189±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 4.54±0.17(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11) |
| InChIKey | WYEPBHZLDUPIOD-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CCC(=O)CC(=O)C |
| CAS Datenbank | 51568-18-4 |
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Gesundheitliche Auswirkungen | Chronically high levels of succinylacetone are associated with Tyrosinemia Type I. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4,6-Dioxoheptanoic acid has been used:as component of dendritic cell conditioning medium and in the inhibition of ALA dehydratase (ALAD) in dendritic cells(50)as an inhibitor of heme biosynthesis in human mononuclear cells(51) and HeLa cells(52)as a standard for the quantification of succinylacetone from Plasmodium falciparum cultures(53)