HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 76142Erstellt: 4. November 2026
8-(Hydroxymethyl)theophylline
8-(Hydroxymethyl)theophyline · 8-(hydroxymethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione · 8-(hydroxymethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione · 3,7-Dihydro-8-(hydroxymethyl)-1,3-dimethyl-1H-purine-2,6-dione · 1H-Purine-2,6-dione, 3,9-dihydro-8-(hydroxymethyl)-1,3-dimethyl-
https://huagongshe.com/de/chemical/76142
Identifikatoren & physikalische Daten
| CAS No. | 2879-16-5 |
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| Summenformel | C8H10N4O3 |
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| Durchschnittliche Molmasse | 210,19 g/mol |
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| Monoisotopische Masse | 210,07529018 g/mol |
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| SMILES | Cn1c(=O)c2[nH]c(CO)nc2n(C)c1=O |
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| InChIKey | GHYKZCOUOKEWNN-UHFFFAOYSA-N |
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| PubChem CID | 76142 |
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| EC No. | 897-395-2 |
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| DTXSID | DTXSID00182971 |
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Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
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| Polarare Oberfläche (TPSA) | 89,5 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 15 |
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| Formalladung | 0 |
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| Komplexität | 308 |
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| Schmelzpunkt | 248 °C |
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| Siedepunkt | 531.1±56.0 °C(Predicted) |
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| Dichte | 1.537±0.06 g/cm3(Predicted) |
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| pKa (Säurekonstante) | 8.01±0.70(Predicted) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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. |
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| Hazard Classes and Categories | Acute Tox. 4 (100%) |
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| Alarmwort | Warnung |
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| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
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