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Pyridoxal-5'-(dihydrogenphosphat)
Pyridoxal-5-phosphat · P-5-P · PYRIDOXINEPHOSPHATE · PYRIDOXAL 5'-MONOPHOSPHATE · pal-p · piodel · Pydoxa · Aderol
Identifikatoren & physikalische Daten
| CAS No. | 54-47-7 |
|---|---|
| Summenformel | C8H10NO6P |
| Durchschnittliche Molmasse | 247,14 g/mol |
| Monoisotopische Masse | 247,02457367 g/mol |
| SMILES | Cc1ncc(COP(=O)(O)O)c(C=O)c1O |
| InChIKey | NGVDGCNFYWLIFO-UHFFFAOYSA-N |
| PubChem CID | 1051 |
| ChEMBL | CHEMBL3181870 |
| ChEBI | CHEBI:18405 |
| EC No. | 200-208-3 |
| DTXSID | DTXSID4048351 |
| Lokaler Name | Pyridoxal-5'-(dihydrogenphosphat) |
Chemische & physikalische Eigenschaften
| XLogP | -1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 117 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 292 |
| Stoffklassen | Biological Agents -> Vitamins and Derivatives |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Kosmetika | Skin conditioning |
| Löslichkeit | Appreciable28 mg/mLDMSO (Slightly, Heated), Methanol (Slightly), Water (Slightly) |
| Schmelzpunkt | 255 °C140-143 °C |
| Physical Description | Light yellow powder[Acros Organics MSDS]Solid |
| Collision Cross Section | 153.2 Ų [M+Na-2H]- [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]150.8 Ų [M-H]- [CCS Type: DTMethod: stepped-field]151.4 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]165.05 Ų [M+Na]+ [CCS Type: DT152.4 Ų [M+H]+ |
| Siedepunkt | 565.7±60.0 °C(Predicted) |
| Dichte | 1.638±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| pKa (Säurekonstante) | 1.56±0.10(Predicted) |
| Aggregatzustand | powder |
| Farbe | Off-white to yellow |
| Stabilität | Hygroscopic |
| Hauptanwendungen | clinical testing |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
| InChI | InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) |
| InChIKey | NGVDGCNFYWLIFO-UHFFFAOYSA-N |
| SMILES | C1(C)=NC=C(COP(O)(O)=O)C(C=O)=C1O |
| LogP (Verteilungskoeffizient) | -1.921 (est) |
| CAS Datenbank | 54-47-7(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]- (54-47-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 66.7% (4 of 6) of all reports.WarningH319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-Regulation (EC) No 178/2002 (amended) |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | May cause irritation[Acros Organics MSDS] See Pyridoxine hydrochloride. |
| Hazard Classes and Categories | Eye Irrit. 2A (33.3%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)pyridoxal phosphateDILI NegativeOralDOI:10.1016/j.drudis.2019.09.022 |
| F | 8-10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29362500 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrenklasse | Eye Irrit. 2Flam. Liq. 2 |
Anwendungen & Verwendung
Verwenden
Vitamin (enzyme co-factor).
Herstellung & Synthese
synthetische
Synthesis of Pyridoxal Phosphate: Pyridoxal phosphate is synthesized from pyridoxine. Initially, pyridoxamine dihydrochloride is reacted with anhydrous phosphoric acid to produce pyridoxamine phosphate. This intermediate is then oxidized with manganese dioxide to yield pyridoxal phosphate.