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Dimethylpyridin-2,6-carboxylat
DIMETHYL PYRIDINE-2,6-DICARBOXYLATE · 20g · dimethyl pyridine-2,6-carboxylate · 2,6-Pyridine Dicarboxylic Acid Methyl Ester · 2,6-PYRIDINEDICARBOXYLIC ACID DIMETHYL ESTER · Pyridine-2,6-dicarboxylic acid dimethyl ester · AKOS 90661 · 20G/100G/1KG
Identifikatoren & physikalische Daten
| CAS No. | 5453-67-8 |
|---|---|
| Summenformel | C9H9NO4 |
| Durchschnittliche Molmasse | 195,17 g/mol |
| Monoisotopische Masse | 195,05315777 g/mol |
| SMILES | COC(=O)c1cccc(C(=O)OC)n1 |
| InChIKey | SNQQJEJPJMXYTR-UHFFFAOYSA-N |
| PubChem CID | 79549 |
| ChEMBL | CHEMBL72405 |
| EC No. | 226-697-3 |
| DTXSID | DTXSID40202940 |
| Lokaler Name | Dimethylpyridin-2,6-carboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 65,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 207 |
| Schmelzpunkt | 121-125 °C(lit.) |
| Siedepunkt | 100 °C(Press: 0.005 Torr) |
| Dichte | 1.231±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | ChloroformSoluble in water(14 g/L) (25°C). Soluble in chloroform. |
| pKa (Säurekonstante) | -0.46±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White |
| InChI | InChI=1S/C9H9NO4/c1-13-8(11)6-4-3-5-7(10-6)9(12)14-2/h3-5H,1-2H3 |
| InChIKey | SNQQJEJPJMXYTR-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)=NC(C(OC)=O)=CC=C1 |
| CAS Datenbank | 5453-67-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (90.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H335 (90.9%): 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 44 reports by companies from 4 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 (90.9%)Eye Dam. 1 (90.9%)STOT SE 3 (90.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29333990 |
| R-Sätze (R) | 37/38-41 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Dimethyl 2,6-pyridinedicarboxylate may be used in the synthesis of:ditopic macrocycle having two xylyl rings linked by diethylene glycol and 2,6-pyridinediamide spacers, which acts as host molecule capable of forming complexes with diphenylurea derivativesN,N′-bis(2-aminoethyl)dipicoloinic acid diamide Schiff base1,1′-(2,6-bispyridyl)bis-3-(9-ethylcarbazole-3-yl)-1,3-propanedione