HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 1050Erstellt: 26. Oktober 2026
Pyridoxal
3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde · pyridoxal · PYRIDOXALE · PYRIDOXALDEHYDE · Pyridoxal Labeled d3 · Metazachlor Impurity 8(Triflumizole) · 3-hydroxy-2-methyl-5-methylol-isonicotinaldehyde · 3-Hydroxy-5-hydroxymethyl-2-methylpyridine-4-carbaldehyde
https://huagongshe.com/de/chemical/1050
Identifikatoren & physikalische Daten
| CAS No. | 66-72-8 |
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| Summenformel | C8H9NO3 |
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| Durchschnittliche Molmasse | 167,16 g/mol |
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| Monoisotopische Masse | 167,05824315 g/mol |
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| SMILES | Cc1ncc(CO)c(C=O)c1O |
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| InChIKey | RADKZDMFGJYCBB-UHFFFAOYSA-N |
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| PubChem CID | 1050 |
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| ChEMBL | CHEMBL102970 |
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| ChEBI | CHEBI:17310 |
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| EC No. | 200-630-8 |
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| DTXSID | DTXSID4046020 |
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| Lokaler Name | Pyridoxal |
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Chemische & physikalische Eigenschaften
| XLogP | 0 |
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| Polarare Oberfläche (TPSA) | 70,4 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 162 |
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| Stoffklassen | Biological Agents -> Vitamins and Derivatives |
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| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
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| LogP (Verteilungskoeffizient) | -0.82 |
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| Löslichkeit | 500.0 mg/mL |
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| Schmelzpunkt | 165 °C |
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| Dampfdruck | 0.00000162 [mmHg] |
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| Physical Description | Solid |
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| Ionization Efficiency | Positive2.422.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
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| Collision Cross Section | 131.4 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]135.42 Ų [M+H]+ [CCS Type: DTMethod: stepped-field]130.5 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]131.3 Ų [M+H]+ |
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| Siedepunkt | 412.8±40.0 °C(Predicted) |
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| Dichte | 1.360±0.06 g/cm3(Predicted) |
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| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | pKa 4.20 (H2O t = 25 I = 0.1)(Approximate) |
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| Farbe | White to off-white |
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| EPA chemische Informationen | 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl- (66-72-8) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. |
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| Gefahrenübersicht | Causes rigidity and convulsions in oral and intraperitoneal lethal-dose studies of mice[RTECS] See Pyridoxine hydrochloride. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Alarmwort | Warnung |
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| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
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