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2,3-Dimethyl 2,3-pyridinedicarboxylate
DIMETHYL PYRIDINE-2,3-DICARBOXYLATE · DIMETHYL 2,3-PYRIDINEDICARBOXYLATE · NSC 17026 · DIMETHYL QUINOLINATE · inic acid, 2,3-dimethyL · Quinolinic acid dimethyl · Dimethylpyridine dicarboxylate · QUINOLINIC ACID DIMETHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 605-38-9 |
|---|---|
| Summenformel | C9H9NO4 |
| Durchschnittliche Molmasse | 195,17 g/mol |
| Monoisotopische Masse | 195,05315777 g/mol |
| SMILES | COC(=O)c1cccnc1C(=O)OC |
| InChIKey | YLGIBCYHQZTFQL-UHFFFAOYSA-N |
| PubChem CID | 69058 |
| EC No. | 611-985-7 |
| DTXSID | DTXSID60209234 |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 65,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 229 |
| Kovats Retention Index | 1519.7 |
| Schmelzpunkt | 56°C |
| Siedepunkt | 262.3±20.0 °C(Predicted) |
| Dichte | 1.231±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | -0.83±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| InChI | InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-10-7(6)9(12)14-2/h3-5H,1-2H3 |
| InChIKey | YLGIBCYHQZTFQL-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=NC=CC=C1C(OC)=O |
| CAS Datenbank | 605-38-9(CAS DataBase Reference) |
| NIST chemische Informationen | 2,3-Pyridinedicarboxylic acid, dimethyl ester(605-38-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (97.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Dam. 1 (97.5%)STOT SE 3 (100%) |
| Zollcode | 2933399990 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
Anwendungen & Verwendung
Verwenden
Dimethyl 2,3-Pyridinedicarboxylate is a reagent in the preparation of diarylcyclopentenopyridines as endothelin receptor antagonists.