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6-chloro-3-methylpyrimidine-2,4(1H,3H)-dione
6-chloro-3-methylpyrimidine-2,4(1H,3H)-dione · 3-METHYL-6-CHLOROURACIL · 6-chloro-2-hydroxy-3-MethylpyriMidin-4(3H)-one · Chloro-3-Methylura · 6-Chloro-3-Methyuracil · 3-METHYL-6-CHLOROURACI · Alogliptin Impurity 86 · 6-Chloro-3-methyluraci
Identifikatoren & physikalische Daten
| CAS No. | 4318-56-3 |
|---|---|
| Summenformel | C5H5ClN2O2 |
| Durchschnittliche Molmasse | 160,56 g/mol |
| Monoisotopische Masse | 160,00395508 g/mol |
| SMILES | Cn1c(=O)cc(Cl)[nH]c1=O |
| InChIKey | SGLXGFAZAARYJY-UHFFFAOYSA-N |
| PubChem CID | 96141 |
| ChEMBL | CHEMBL1556752 |
| ChEBI | CHEBI:189258 |
| EC No. | 610-113-2 |
| DTXSID | DTXSID00195763 |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 224 |
| Schmelzpunkt | 278-280°C (dec.) |
| Dichte | 0,896 gr/cm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 7.16±0.40(Predicted) |
| Farbe | White to Almost white |
| BRN | 511456 |
| InChI | InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10) |
| InChIKey | SGLXGFAZAARYJY-UHFFFAOYSA-N |
| SMILES | C1(=O)NC(Cl)=CC(=O)N1C |
| CAS Datenbank | 4318-56-3(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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 16-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/18715 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1992 |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
6-Chloro-3-methyluracil have been used in the synthesis of antibacterial agents as inhibitors of Helicobacter pylori glutamate racemase.