4-Pyridoxic Acid
Daten werden ergänzt – lade die Seite später neu, um den aktuellen Stand zu sehen
Grundinformationen
- CAS
1435934-03-4- Standard-SMILES
Cc1ncc(CO)c(C(=O)O)c1O- InChIKey
HXACOUQIXZGNBF-UHFFFAOYSA-N- Summenformel
- C8H9NO4
- Durchschnittliche Molmasse
- 183,16 g/mol
Überblick
4-pyridoxic acid is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a mouse metabolite and a human urinary metabolite. It is a member of methylpyridines, a vitamin B6, a monohydroxypyridine and a hydroxymethylpyridine. It is functionally related to an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.
Namen und Bezeichner
- Bevorzugter Name
- 4-Pyridoxic Acid
- IUPAC
- 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
- Englischer Name
- 4-Pyridoxic Acid-D3
- Summenformel
- C8H9NO4
- Molmasse
- 183.16
Namen und Synonyme
4-Pyridoxic acid82-82-6Pyridoxic acid4-Pyridoxinic acid4-Pyridoxylic acid4-Pyridoxinecarboxylic acid4-Pyridoxinsaeure2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid4-Pyridinecarboxylic acid, 3-hydroxy-5-(hydroxymethyl)-2-methyl-CHEBI:17405
Weitere Namen anzeigen
D3-4-Pyridoxic Acid4-Pyridoxic Acid-D32H3]-4-Pyridoxic AcidHXACOUQIXZGNBF-FIBGUPNXSA-N4-Pyridoxic Acid-[D3] (Standard)3-hydroxy-5-(hydroxymethyl)-2-(2H?)methylpyridine-4-carboxylic acid*Pethidine Hydrochloride Impurity 7 (Pethidine Hydrochloride EP Impurity G)(Properidine)
DTXSID20861650NSC-418145K18793O8D4 Pyridoxic Acid4 Pyridoxinic Acid4 Pyridoxylic AcidPyridoxinecarboxylic AcidRefChem:389249
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 0,1
- Polarare Oberfläche (TPSA)
- 90,7 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 197
Experimentelle und physikochemische Eigenschaften
Melting Point247 - 248 °C
Physical DescriptionSolid
Collision Cross Section
137.27 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
135.8 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
130 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
130.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
150.6 Ų [M+Na]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 201 °C · >201°C (dec.)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- Löslichkeit
- Aqueous Base (Slightly), DMSO (Slightly, Heated, Sonicated)
- Aggregatzustand
- Solid
- Farbe
- Pale Beige to Red
- Stabilität
- Hygroscopic
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 (97.4%): 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 (97.4%)
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsBladder
Cellular LocationsCytoplasm
Metabolite PathwaysHypophosphatasia
Anwendungen
Verwenden4-Pyridoxic Acid-d3 is an isotope labelled analog of 4-Pyridoxic Acid (P991875); a catabolite of vitamin B6 (P991735). Also a water-soluble B-group vitamin that can be used as a urinary diagnostic biomarker for determining the nutritional status of these vitamins.
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…