HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethylpiperidin-3-carboxylat
ETHYL PIPERIDINE-3-CARBOXYLATE · NIPECOTIC ACID ETHYL ESTER · nipecotate · 3-PIPERIDINECARBOXYLIC ACID ETHYL ESTER · PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER · NSC 158451 · ETHYL NIPECOATE · ETHYL NIPCOTATE
Identifikatoren & physikalische Daten
| CAS No. | 5006-62-2 |
|---|---|
| Summenformel | C8H15NO2 |
| Durchschnittliche Molmasse | 157,21 g/mol |
| Monoisotopische Masse | 157,11027872 g/mol |
| SMILES | CCOC(=O)C1CCCNC1 |
| InChIKey | XIWBSOUNZWSFKU-UHFFFAOYSA-N |
| PubChem CID | 98969 |
| ChEMBL | CHEMBL348637 |
| EC No. | 225-681-3 |
| DTXSID | DTXSID301316669 |
| Lokaler Name | Ethylpiperidin-3-carboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| Schmelzpunkt | 165-167 °C |
| Siedepunkt | 102-104 °C/7 mmHg (lit.) |
| Dichte | 1.012 g/mL at 25 °C (lit.) |
| Dampfdruck | 7.78Pa at 25℃ |
| Brechungsindex | n20/D 1.460(lit.) |
| Flammpunkt | 195 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Löslichkeit | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.miscible |
| pKa (Säurekonstante) | 9.35±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow-brown |
| Wichte | 1.011.012 |
| BRN | 118388 |
| InChI | 1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3 |
| InChIKey | XIWBSOUNZWSFKU-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C1CCCNC1 |
| LogP (Verteilungskoeffizient) | 1.15 |
| CAS Datenbank | 5006-62-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 05-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23132Status: Active Update: 24-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21974 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN2735 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-34-20/21/22 |
| Gefahrensymbole | Xi,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-45-36-24/25-23 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Ethyl Nipecotate is used in the synthesis of cyanothiophene inhibitors of peptidoglycan biosynthesis.