HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl isonipecotate
METHYL PIPERIDINE-4-CARBOXYLATE · METHYL 4-PIPERIDINECARBOXYLATE · Isonipecotic acid methyl ester · Methyl Isonipecotic · METHYL ISONIPECOTATE · piperidine-4-carboxyL · Methyl isonipecotinate · Methyl isononylformate
Identifikatoren & physikalische Daten
| CAS No. | 2971-79-1 |
|---|---|
| Summenformel | C7H13NO2 |
| Durchschnittliche Molmasse | 143,18 g/mol |
| SMILES | COC(=O)C1CCNCC1 |
| InChIKey | RZVWBASHHLFBJF-UHFFFAOYSA-N |
| PubChem CID | 424914 |
| EC No. | 629-683-9 |
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 119 |
| SpringerMaterials Properties | Dielectric constant |
| Siedepunkt | 85-90 °C (lit.) |
| Dichte | 1.06 g/mL at 25 °C (lit.) |
| Brechungsindex | 1.465 |
| Flammpunkt | 192°F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Store in freezer, under -20°C |
| Löslichkeit | ChloroformSlightly soluble in water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.78±0.10(Predicted) |
| Farbe | Colorless to yellow |
| InChI | 1S/C7H13NO2/c1-10-7(9)6-2-4-8-5-3-6/h6,8H,2-5H2,1H3 |
| InChIKey | RZVWBASHHLFBJF-UHFFFAOYSA-N |
| SMILES | COC(=O)C1CCNCC1 |
| CAS Datenbank | 2971-79-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (10.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (10.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3267 |
| Zollcode | 29333990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl isonipecotate may be used for the synthesis of a series of potent non-urea soluble epoxide hydrolase (sEH) inhibitors via high throughput screens.