HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Aminoimidazol-5-carboxamid
aic · 5-AMINO-1H-IMIDAZOLE-4-CARBOXAMIDE · 5-AMINOIMIDAZOLE-4-CARBOXAMIDE · 4-AMINOIMIDAZOLE-5-CARBOXAMIDE · 5-amino-1h-imidazole-4-carboxamid · ba2756 · NSC 7784 · diazol-c
Identifikatoren & physikalische Daten
| CAS No. | 360-97-4 |
|---|---|
| Summenformel | C4H6N4O |
| Durchschnittliche Molmasse | 126,12 g/mol |
| Monoisotopische Masse | 126,05416081 g/mol |
| SMILES | NC(=O)c1[nH]cnc1N |
| InChIKey | DVNYTAVYBRSTGK-UHFFFAOYSA-N |
| PubChem CID | 9679 |
| ChEMBL | CHEMBL1610 |
| ChEBI | CHEBI:2030 |
| EC No. | 206-641-4 |
| DTXSID | DTXSID8059891 |
| Lokaler Name | 4-Aminoimidazol-5-carboxamid |
Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 97,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 126 |
| LogP (Verteilungskoeffizient) | -1.10 |
| Löslichkeit | >18.9 [ug/mL] (The mean of the results at pH 7.4)DMSO (Slightly), Methanol (Slightly), Water (Slightly)Soluble in DMSO, Methanol, Water. |
| Physical Description | Solid |
| Schmelzpunkt | 164-170 °C(lit.) |
| Siedepunkt | 234.22°C (rough estimate) |
| Dichte | 1.3659 (rough estimate) |
| Brechungsindex | 1.8500 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 11.97±0.10(Predicted) |
| Farbe | White |
| InChI | InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) |
| InChIKey | DVNYTAVYBRSTGK-UHFFFAOYSA-N |
| SMILES | C1NC(N)=C(C(N)=O)N=1 |
| CAS Datenbank | 360-97-4(CAS DataBase Reference) |
| EPA chemische Informationen | 1H-Imidazole-4-carboxamide, 5-amino- (360-97-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.9% (1 of 54) of reports.WarningH315 (96.3%): 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 54 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (96.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN2811 |
| Zollcode | 29332900 |
| RTECS-Nr. | NI3910000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Amino-4-imidazolecarboxamide may be used in the synthesis of 4-(N′-benzoylcarbamoyl)amino-5-imidazolecarboxamide and 5-amino-1-β-D-ribosyl-4-imidazolecarboxamide-5′-phosphate (AICAR).