HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl 5-methylpyridine-3-carboxylate
Methomyl Impurity 4 · METHYL 5-METHYLNICOTINATE · Nicotinic Acid Impurity 29 · Nicotine Related Compound 5 · Methyl5-Methylnicotinate>Methyl5-methylnicotinate,94% · 5-methylnicotin methyl ester · 5-Methyl-nicotinic acid methyl ester · Methyl 5-methylpyridine-3-carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 29681-45-6 |
|---|---|
| Summenformel | C8H9NO2 |
| Durchschnittliche Molmasse | 151,16 g/mol |
| Monoisotopische Masse | 151,06332853 g/mol |
| SMILES | COC(=O)c1cncc(C)c1 |
| InChIKey | KQILMMLAGGFMCM-UHFFFAOYSA-N |
| PubChem CID | 256308 |
| ChEMBL | CHEMBL1508583 |
| EC No. | 681-694-8 |
| DTXSID | DTXSID60292469 |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 39,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 46-48°C |
| Siedepunkt | 90°C 3mm |
| Dichte | 1.104±0.06 g/cm3(Predicted) |
| Flammpunkt | 90°C/3mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in Chloroform and Methanol. |
| pKa (Säurekonstante) | 3.49±0.20(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White |
| BRN | 472498 |
| InChI | InChI=1S/C8H9NO2/c1-6-3-7(5-9-4-6)8(10)11-2/h3-5H,1-2H3 |
| InChIKey | KQILMMLAGGFMCM-UHFFFAOYSA-N |
| SMILES | C1=NC=C(C)C=C1C(OC)=O |
| CAS Datenbank | 29681-45-6 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Zollcode | 2933399990 |
| R-Sätze (R) | 36/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
METHYL 5-METHYLNICOTINATE is a metabolite of Nicotine. Used for the synthesis of (5-methylpyridin-3-yl)methanol, a key intermediate of Rupatadine fumarate.