Succinylacetone
Grundinformationen
- CAS
51568-18-4- Standard-SMILES
CC(=O)CC(=O)CCC(=O)O- InChIKey
WYEPBHZLDUPIOD-UHFFFAOYSA-N- Summenformel
- C7H10O4
- Durchschnittliche Molmasse
- 158,15 g/mol
- Monoisotopische Masse
- 158,0579088
Überblick
4,6-dioxoheptanoic acid is a dioxo monocarboxylic acid that is heptanoic acid in which oxo groups replace the hydrogens at positions 4 and 6. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is a dioxo monocarboxylic acid and a beta-diketone.
Namen und Bezeichner
- Bevorzugter Name
- Succinylacetone
- IUPAC
- 4,6-dioxoheptanoic acid
- Englischer Name
- 4,6-DIOXOHEPTANOIC ACID
- Summenformel
- C7H10O4
- Molmasse
- 158.15
Namen und Synonyme
4,6-DIOXOHEPTANOIC ACIDSuccinylacetone51568-18-4Heptanoic acid, 4,6-dioxo-KZ0KV2Q190NSC-174804DTXSID50199519CHEBI:87897RefChem:186374DTXCID60122010624-726-8NSC 174804
Weitere Namen anzeigen
4,6-dioxoheptanoicaci[13C7]-SuccinylacetoneSuccinylacetone in WaterSuccinylacetone-3,4,5,6,7-13C54,6-Dioxoheptanoic acid, 10 mM in DMSO4,6-Dioxoheptanoic acid-3,4,5,6,7-13C54,6-Dioxoheptanoic acid (mixture of isomers)
4,6-DioxoheptanoateMFCD00002797SpecPlus_000704Spectrum3_000763Spectrum4_001249DivK1c_006800KBio2_005133KBio2_007701
Datenbank-Bezeichner
- CAS
51568-18-4- PubChem CID
- 5312
- DTXSID
DTXSID50199519- ChEMBL
CHEMBL222824- ChEBI
CHEBI:87897- UNII
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,8
- Polarare Oberfläche (TPSA)
- 71,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 183
Experimentelle und physikochemische Eigenschaften
Melting Point66 - 67 °C
Physical DescriptionSolid
Collision Cross Section131.44 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
Physikochemische Eigenschaften
- Schmelzpunkt
- 66 · 66-67 °C(lit.)
- Siedepunkt
- 318.7 · 318.7±17.0 °C(Predicted)
- Dichte
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- powder
- pka
- 4.54 · 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
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (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.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Health EffectsChronically high levels of succinylacetone are associated with Tyrosinemia Type I.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Anwendungen
Verwenden4,6-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)
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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
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