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Methyl-3-aminopyrazincarboxylat
METHYL 3-AMINOPYRAZINE-2-CARBOXYLATE · 3-AMINOPYRAZINE-2-CARBOXYLIC ACID METHYL ESTER · AKOS 90402 · NSC 123649 · BUTTPARK 35\02-15 · TIMTEC-BB SBB004048 · Methyl 3-amino-2-pyr · 2-aMino-pyrazine-2-Methyl
Identifikatoren & physikalische Daten
| CAS No. | 16298-03-6 |
|---|---|
| Summenformel | C6H7N3O2 |
| Durchschnittliche Molmasse | 153,14 g/mol |
| Monoisotopische Masse | 153,05382646 g/mol |
| SMILES | COC(=O)c1nccnc1N |
| InChIKey | INCSQLZZXBPATR-UHFFFAOYSA-N |
| PubChem CID | 72669 |
| ChEMBL | CHEMBL1866348 |
| ChEBI | CHEBI:145238 |
| EC No. | 240-387-5 |
| DTXSID | DTXSID10167496 |
| Lokaler Name | Methyl-3-aminopyrazincarboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 169-172 °C (lit.) |
| Siedepunkt | 300.8±37.0 °C(Predicted) |
| Dichte | 1.319±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,2-8°C |
| Löslichkeit | Chloroform, Methanol |
| pKa (Säurekonstante) | -0.30±0.10(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow |
| BRN | 127495 |
| InChI | 1S/C6H7N3O2/c1-11-6(10)4-5(7)9-3-2-8-4/h2-3H,1H3,(H2,7,9) |
| InChIKey | INCSQLZZXBPATR-UHFFFAOYSA-N |
| SMILES | COC(=O)c1nccnc1N |
| LogP (Verteilungskoeffizient) | 0.2 at 20℃ and pH7 |
| Oberflächenspannung | 73.3mN/m at 1g/L and 20℃ |
| CAS Datenbank | 16298-03-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (58.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, 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 12 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 06-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22882 |
| Hazard Classes and Categories | Skin Irrit. 2 (58.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
| Gefahrenklasse | IRRITANTAquatic Chronic 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 3-amino-2-pyrazinecarboxylate has been used in: synthesis of 2-arylpteridin-4-ones and piperazine-derived 2-furan-2-yl-[1,2,4]triazolo[1,5-a] pyrazinesreactions with isocyanates and aroyl chlorides for conversion to pteridinediones