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Ethyl 2,4-dimethylnicotinate
LABOTEST-BB LT00455664 · ETHYL-2,4-DIMETHYL NICOTINATE · 2,4-dimethyl-3-pyridinecarboxylate · 2,4-DIMETHYLNICOTINIC ACID ETHYL ESTER · Ethyl 2,4-dimethylpyridin-3-carboxylate · ETHYL 2,4-DIMETHYL-3-PYRIDINECARBOXYLATE · Ethyl 2,4-dimethylpyridine-3-carboxylate · 5-ethyl-2,4-dimethyl-3-pyridinecarboxylate
Identifikatoren & physikalische Daten
| CAS No. | 37669-78-6 |
|---|---|
| Summenformel | C10H13NO2 |
| Durchschnittliche Molmasse | 179,22 g/mol |
| Monoisotopische Masse | 179,09462866 g/mol |
| SMILES | CCOC(=O)c1c(C)ccnc1C |
| InChIKey | DIZHKKYVLBSXAW-UHFFFAOYSA-N |
| PubChem CID | 736245 |
| DTXSID | DTXSID40352974 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 39,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 182 |
| Siedepunkt | 116-118°C 10mm |
| Dichte | 1.056 |
| Brechungsindex | 1.4980 |
| Flammpunkt | 116-118°C/10mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | 4.67±0.18(Predicted) |
| Löslichkeit | Slightly soluble in water. |
| BRN | 133910 |
| InChI | InChI=1S/C10H13NO2/c1-4-13-10(12)9-7(2)5-6-11-8(9)3/h5-6H,4H2,1-3H3 |
| InChIKey | DIZHKKYVLBSXAW-UHFFFAOYSA-N |
| SMILES | C1(C)=NC=CC(C)=C1C(OCC)=O |
| CAS Datenbank | 37669-78-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Zollcode | 2933399990 |
|---|---|
| Sicherheitshinweise (S) | 24/25 |
Anwendungen & Verwendung
Verwenden
It is employed in the design, synthesis, and evaluation of a family of propargyl pyridinyl ethers as potential cytochrome p450 inhibitors.