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HCID 22375Erstellt: 27. Oktober 2026
2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-essigsure
Einecs 227-034-0 · 1-Theobromineacetic acid · 3,7-Dimethylxanthine-1-methanecarboxylic acid · 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid · 1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo- · 2-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)acetic acid
https://huagongshe.com/de/chemical/22375
Identifikatoren & physikalische Daten
| CAS No. | 5614-56-2 |
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| Summenformel | C9H10N4O4 |
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| Durchschnittliche Molmasse | 238,2 g/mol |
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| Monoisotopische Masse | 238,0702048 g/mol |
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| SMILES | Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C |
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| InChIKey | YCTSCXLOPJCPDH-UHFFFAOYSA-N |
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| PubChem CID | 22375 |
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| ChEMBL | CHEMBL67109 |
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| EC No. | 227-034-0 |
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| DTXSID | DTXSID50204672 |
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| Lokaler Name | 2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purin-1-essigsure |
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Chemische & physikalische Eigenschaften
| XLogP | -0,5 |
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| Polarare Oberfläche (TPSA) | 95,7 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 17 |
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| Formalladung | 0 |
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| Komplexität | 385 |
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| Schmelzpunkt | 260 °C |
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| Siedepunkt | 562.9±56.0 °C(Predicted) |
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| Dichte | 1+-.0.1 g/cm3(Predicted) |
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| Löslichkeit | DMSO (Slightly), Methanol (Slightly, Sonicated) |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | 3.61±0.10(Predicted) |
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| Farbe | White to Off-White |
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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. |
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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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