HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-5-methyl-1H-pyrazol-3-carboxylat
1H-Pyrazole-3-carboxylic acid, 5-methyl-, ethyl ester · 5-Methyl-1H-pyrazole-3-carboxylic acid ethyl ester · AKOS PAO-0427 · BUTTPARK 29\06-79 · 3-methylpyrazole-5-ethyl formate · 3-Ethoxycarbonyl-5-methylpyrazole · ETHYL 3-METHYLPYRAZOLE-5-CARBOXYLATE · ETHYL 3-METHYL-5-PYRAZOLECARBOXYLATE
Identifikatoren & physikalische Daten
| CAS No. | 4027-57-0 |
|---|---|
| Summenformel | C7H10N2O2 |
| Durchschnittliche Molmasse | 154,17 g/mol |
| Monoisotopische Masse | 154,07422757 g/mol |
| SMILES | CCOC(=O)c1cc(C)[nH]n1 |
| InChIKey | BOTXQJAHRCGJEG-UHFFFAOYSA-N |
| PubChem CID | 77645 |
| ChEMBL | CHEMBL4635398 |
| EC No. | 223-702-0 |
| DTXSID | DTXSID50193259 |
| Lokaler Name | Ethyl-5-methyl-1H-pyrazol-3-carboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 55 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 149 |
| Schmelzpunkt | 80-84 °C (lit.) |
| Siedepunkt | 299.1±20.0 °C(Predicted) |
| Dichte | 1.171±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 11.60±0.10(Predicted) |
| Farbe | White to Light yellow |
| BRN | 4192 |
| InChI | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9) |
| InChIKey | BOTXQJAHRCGJEG-UHFFFAOYSA-N |
| SMILES | N1C(C)=CC(C(OCC)=O)=N1 |
| CAS Datenbank | 4027-57-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3(5)-methyl-5(3)-ethoxycarbonylpyrazole(4027-57-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).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 | Acute Tox. 4 (25%)Skin Irrit. 2 (75%)Eye Irrit. 2A (75%)STOT SE 3 (75%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29331990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Ethyl 3-Methyl-5-pyrazolecarboxylate is a useful synthetic intermediate. It is used to prepare tetrahydroisoquinoline amide substituted Ph pyrazoles as selective Bcl-2 inhibitors. It is also studies as a hypolipidemic agent.