HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Isobutyl-1-methylxanthine
IBMX · MIX · IMX · 3-Isobutyl-1-methyl-3,7-dihydro-1H-purine-2,6-dione · SC 2964 · I5879-1G · NSC 165960 · I5879-100MG
Identifikatoren & physikalische Daten
| CAS No. | 28822-58-4 |
|---|---|
| Summenformel | C10H14N4O2 |
| Durchschnittliche Molmasse | 222,24 g/mol |
| Monoisotopische Masse | 222,1116757 g/mol |
| SMILES | CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21 |
| InChIKey | APIXJSLKIYYUKG-UHFFFAOYSA-N |
| PubChem CID | 3758 |
| ChEMBL | CHEMBL275084 |
| ChEBI | CHEBI:34795 |
| EC No. | 249-259-3 |
| DTXSID | DTXSID0040549 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 318 |
| Kovats Retention Index | 2150 |
| Collision Cross Section | 147.8 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 200-201 °C(lit.) |
| Siedepunkt | 363.42°C (rough estimate) |
| Dichte | 1.2042 (rough estimate) |
| Brechungsindex | 1.6500 (estimate) |
| Lagerbedingungen | -20°C |
| Löslichkeit | DMSO: 1 M with gentle warming |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 8.61±0.70(Predicted) |
| Farbe | off-white |
| BRN | 247859 |
| Stabilität | Stable for 2 years from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 3 months. |
| InChI | InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) |
| InChIKey | APIXJSLKIYYUKG-UHFFFAOYSA-N |
| SMILES | N1C2=C(N(CC(C)C)C(=O)N(C)C2=O)NC=1 |
| CAS Datenbank | 28822-58-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 70 reports by companies from 2 notifications to the ECHA C&L Inventory.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 | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29335990 |
| RTECS-Nr. | ZD8500000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Isobutyl-1-methylxanthine is used in inhibition of phenylephrine-induced release of 5-hydroxytryptamine from neuroendocrine epithelial cells of the airway mucosa (IC50 = 1.3 uM). Also inhibits ion channels in the neuromuscular junction, GH3 cells, and vascular smooth muscle cells. Inhibits the growth of carcinoma cells both in vivo and in vitro in mice.