HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 95034Erstellt: 3. November 2026
8-Aminotheophylline
8-aminotheophylline · 8-amino-1,3-dimethyl-7H-purine-2,6-dione · 1H-Purine-2,6-dione, 8-amino-3,9-dihydro-1,3-dimethyl- · 1H-Purine-2,6-dione, 8-amino-3,7-dihydro-1,3-dimethyl-
https://huagongshe.com/de/chemical/95034
Identifikatoren & physikalische Daten
| CAS No. | 19410-53-8 |
|---|
| Summenformel | C7H9N5O2 |
|---|
| Durchschnittliche Molmasse | 195,18 g/mol |
|---|
| Monoisotopische Masse | 195,07562455 g/mol |
|---|
| SMILES | Cn1c(=O)c2[nH]c(N)nc2n(C)c1=O |
|---|
| InChIKey | ZZESAIGPDOBLKZ-UHFFFAOYSA-N |
|---|
| PubChem CID | 95034 |
|---|
| ChEMBL | CHEMBL298737 |
|---|
| EC No. | 987-350-6 |
|---|
| DTXSID | DTXSID20173028 |
|---|
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|
| Polarare Oberfläche (TPSA) | 95,3 |
|---|
| H-Brücken-Donoren | 2 |
|---|
| H-Brücken-Akzeptoren | 4 |
|---|
| Frei drehbare Bindungen | 0 |
|---|
| Schwere Atome | 14 |
|---|
| Formalladung | 0 |
|---|
| Komplexität | 294 |
|---|
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
|---|
| Schmelzpunkt | >300 °C |
|---|
| Siedepunkt | 493.2±55.0 °C(Predicted) |
|---|
| Dichte | 1.559±0.06 g/cm3(Predicted) |
|---|
| pKa (Säurekonstante) | 9.77±0.70(Predicted) |
|---|
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
|---|
