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5-Methyl-2-pyridon
5-Methylpyridin-2(1H)-one · 2(1H)-Pyridinone, 5-methyl- · 5-methyl-2-pyridone · AKOS BBS-00002970 · 2-HYDROXY-5-PICOLINE · 5-METHYL-2-PYRIDINOL · Hydroxy-5-Methylpyrid · 5-Methyl-2-oxopyridine
Identifikatoren & physikalische Daten
| CAS No. | 1003-68-5 |
|---|---|
| Summenformel | C6H7NO |
| Durchschnittliche Molmasse | 109,13 g/mol |
| Monoisotopische Masse | 109,05276384 g/mol |
| SMILES | Cc1ccc(=O)[nH]c1 |
| InChIKey | SOHMZGMHXUQHGE-UHFFFAOYSA-N |
| PubChem CID | 70482 |
| ChEBI | CHEBI:194862 |
| EC No. | 213-713-9 |
| DTXSID | DTXSID20143120 |
| Lokaler Name | 5-Methyl-2-pyridon |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 167 |
| Schmelzpunkt | 183-187 °C (lit.) |
| Siedepunkt | 304.2±15.0 °C(Predicted) |
| Dichte | 1.053±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 12.43±0.10(Predicted) |
| Farbe | Pale Yellow to Light Yellow |
| BRN | 107074 |
| InChI | InChI=1S/C6H7NO/c1-5-2-3-6(8)7-4-5/h2-4H,1H3,(H,7,8) |
| InChIKey | SOHMZGMHXUQHGE-UHFFFAOYSA-N |
| SMILES | C1(=O)NC=C(C)C=C1 |
| CAS Datenbank | 1003-68-5(CAS DataBase Reference) |
| NIST chemische Informationen | 2(1H)-pyridinone, 5-methyl-(1003-68-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 8% (4 of 50) of reports.DangerH302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 27-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18172 |
| Hazard Classes and Categories | Acute Tox. 4 (80%)Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29333990 |
| R-Sätze (R) | 22-37/38-41-36/37/39 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36-37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Hydroxy-5-methylpyridine (cas# 1003-68-5) is a useful compound for organic synthesis. In particular it has been used for the diastereoselective preparation of cyclobutane-fused pyridinyl sulfonyl fluorides. 2-hydroxy-5-methylpyridine and Iodobenzene were the impurities present in Pirfenidone (PFD) drug substance. PFD is a novel antifibrotic agent approved for mild to moderate Idiopathic pulmonary fibrosis (IPF) as orphan drug[1].