3-Hydroxyglutaric acid
Grundinformationen
- CAS
638-18-6- Standard-SMILES
O=C(O)CC(O)CC(=O)O- InChIKey
ZQHYXNSQOIDNTL-UHFFFAOYSA-N- Summenformel
- C5H8O5
- Durchschnittliche Molmasse
- 148,11 g/mol
- Monoisotopische Masse
- 148,03717336
Überblick
3-hydroxyglutaric acid is a 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has a role as a human urinary metabolite and a human blood serum metabolite. It is an alpha,omega-dicarboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a glutaric acid. It is a conjugate acid of a 3-hydroxyglutarate(2-).
Namen und Bezeichner
- Bevorzugter Name
- 3-Hydroxyglutaric acid
- IUPAC
- 3-hydroxypentanedioic acid
- Englischer Name
- 3-Hydroxyglutaric Acid
- Summenformel
- C5H8O5
- Molmasse
- 148.11
Namen und Synonyme
3-HYDROXYGLUTARIC ACID3-HYDROXYPENTANEDIOIC ACID638-18-63-hydroxy-glutaric acidC3FG9S37DYCHEBI:39980DTXSID00213239RefChem:94312DTXCID50135730842-722-6Pentanedioic acid, 3-hydroxy-3-Hydroxyglutarate
Weitere Namen anzeigen
3-Hydroxy-pentanedioic Acid3-Hydroxyglutaric acid,Endogenous Metabolite,3 Hydroxyglutaric acid,inhibit,Inhibitor,3Hydroxyglutaric acid
Pentanedioic acid,3-hydroxy-MFCD06208235CHEMBL5569373HGbeta-hydroxyglutaric acid2,4-dideoxypentaric acid3-hydroxy-glutarateb-Hydroxyglutaric Aci
Datenbank-Bezeichner
- CAS
638-18-6- PubChem CID
- 181976
- DTXSID
DTXSID00213239- ChEMBL
CHEMBL556937- ChEBI
CHEBI:39980- UNII
- C3FG9S37DY
- EC Number
- 842-722-6
- Nikkaji
- J94.841A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -1,4
- Polarare Oberfläche (TPSA)
- 94,8 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 125
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 94 · 94-96°C
- Siedepunkt
- 365 · 365.0±32.0 °C(Predicted)
- Dichte
- 1.508 · 1.508±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- Löslichkeit
- Methanol (Slightly), Water (Slightly)
- Aggregatzustand
- Solid
- pka
- 3.93 · 3.93±0.10(Predicted)
- Farbe
- White to Pale Orange
- Henry's Law Constant
- 6.7 · 6.7×108 mol/(m3Pa) at 25℃, Isaacman-VanWertz et al. (2016)
- Major Application
- clinical testing
- InChI
- InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
Health EffectsChronically high levels of 3-hydroxyglutaric acid are associated with Glutaric Aciduria Type I.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Sicherheitsdaten
- wgk
- WGK 3
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsNeuron
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
Verwenden3-Hydroxyglutaric Acid (cas# 638-18-6) is a compound useful in organic synthesis.
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