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N-(2-Furoyl)Glycine
2-furoylglycine · furoylglycine · furoilglicina · Pyromucuric acid · furfuroylglycine · AKOS BBS-00000709 · n-2-furoyl-glycin · N-(2-Furoyl)glycine
Identifikatoren & physikalische Daten
| CAS No. | 5657-19-2 |
|---|---|
| Summenformel | C7H7NO4 |
| Durchschnittliche Molmasse | 169,13 g/mol |
| Monoisotopische Masse | 169,0375077 g/mol |
| SMILES | O=C(O)CNC(=O)c1ccco1 |
| InChIKey | KSPQDMRTZZYQLM-UHFFFAOYSA-N |
| PubChem CID | 21863 |
| ChEMBL | CHEMBL456404 |
| ChEBI | CHEBI:82912 |
| EC No. | 624-229-6 |
| DTXSID | DTXSID50205124 |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 79,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 192 |
| Löslichkeit | 31.7 mg/mLDMSO (Slightly), Methanol (Slightly)>21.55 mg/mL in Water with ultrasonic |
| Schmelzpunkt | 163 - 165 °C163-165 °C(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 134.65 Ų [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)] |
| Siedepunkt | 466.0±25.0 °C(Predicted) |
| Dichte | 1.367±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Hygroscopic, -20°C Freezer, Under inert atmosphere |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.66±0.10(Predicted) |
| Farbe | White to Off-White |
| Biologische Quelle | synthetic |
| Stabilität | Hygroscopic |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10) |
| InChIKey | KSPQDMRTZZYQLM-UHFFFAOYSA-N |
| SMILES | OC(=O)CNC(=O)c1ccco1 |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| RTECS-Nr. | MC0555300 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Furoylglycine is an intermediate used to prepare non-nucleoside inhibitors of HCV NS5b RNA polymerase. It is also used in the synthesis of benzimidazolylazabicyclooctylethylpiperidines as Ccr5 antagonists for the treatment of HIV infection.