HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
7-Deazahypoxanthine
7H-PYRROLO[2,3-D]PYRIMIDIN-4-OL · 3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one · 7-DEAZAHYPOXANTHINE · 3H-PYRROLO[2,3-D]PYRIMIDIN-4(7H)-ONE · 1H-Pyrrolo[2,3-d]pyrimidin-4-ol · 3,7-DIHYDRO-PYRROLO[2,3-D]PYRIMIDIN-4-ONE · 1,7-dih · NSC 59251
Identifikatoren & physikalische Daten
| CAS No. | 3680-71-5 |
|---|---|
| Summenformel | C6H5N3O |
| Durchschnittliche Molmasse | 135,12 g/mol |
| Monoisotopische Masse | 135,04326179 g/mol |
| SMILES | O=c1[nH]cnc2[nH]ccc12 |
| InChIKey | FBMZEITWVNHWJW-UHFFFAOYSA-N |
| PubChem CID | 135408689 |
| ChEMBL | CHEMBL186582 |
| EC No. | 640-613-6 |
| DTXSID | DTXSID30190281 |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 189 |
| Schmelzpunkt | 345-348°C |
| Siedepunkt | 473.1±18.0 °C(Predicted) |
| Dichte | 1.62±0.1 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in dimethyl sulfoxide. |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 11.99±0.20(Predicted) |
| Farbe | Brown |
| InChI | InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10) |
| InChIKey | FBMZEITWVNHWJW-UHFFFAOYSA-N |
| SMILES | C1NC(=O)C2C=CNC=2N=1 |
| CAS Datenbank | 3680-71-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (12.8%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (89.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (10.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (12.8%)Skin Sens. 1 (89.4%)Eye Irrit. 2 (100%)STOT SE 3 (10.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29335990 |
| R-Sätze (R) | 36-43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Sens. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Xanthine oxidase-activated prodrug of thymidine phosphorylase inhibitor