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3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purin-2,6-dion
ETOFYLLINE · Etofyllin · Etofylline CRS · Oxyethyltheophylline · 7-(BETA-HYDROXYETHYL)THEOPHYLLINE · 7-(2-Hydroxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione · KT 200G · Cordalin
Identifikatoren & physikalische Daten
| CAS No. | 519-37-9 |
|---|---|
| Summenformel | C9H12N4O3 |
| Durchschnittliche Molmasse | 224,22 g/mol |
| Monoisotopische Masse | 224,09094024 g/mol |
| SMILES | Cn1c(=O)c2c(ncn2CCO)n(C)c1=O |
| InChIKey | NWPRCRWQMGIBOT-UHFFFAOYSA-N |
| PubChem CID | 1892 |
| ChEMBL | CHEMBL699 |
| ChEBI | CHEBI:94764 |
| EC No. | 208-269-8 |
| DTXSID | DTXSID5023031 |
| Lokaler Name | 3,7-Dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-1H-purin-2,6-dion |
Chemische & physikalische Eigenschaften
| XLogP | -1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 78,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 322 |
| Löslichkeit | >33.6 [ug/mL] (The mean of the results at pH 7.4)H2O: Solutions may be stored for several days at 4°C.soluble2.991g/L(temperature not stated) |
| Schmelzpunkt | 163°C |
| Siedepunkt | 365.61°C (rough estimate) |
| Dichte | 1.3055 (rough estimate) |
| Brechungsindex | 1.6300 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 14.48±0.10(Predicted) |
| Farbe | white |
| Merck | 14,3878 |
| InChI | 1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 |
| InChIKey | NWPRCRWQMGIBOT-UHFFFAOYSA-N |
| SMILES | CN1C(=O)N(C)c2ncn(CCO)c2C1=O |
| CAS Datenbank | 519-37-9(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 46 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxyethyl)-1,3-dimethyl-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2939590000 |
| RTECS-Nr. | XH5850000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36-36/37-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
An inhibitor of 3’,5’-Cyclic Nucleotide Phosphodiesterase. Therapeutically, this compound has diuretic, muscle relaxant, bronchial dilation and CNS stimulant activities.