HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 985993Erstellt: 3. November 2026
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
7-benzyl-3-methyl-8-(4-methylpiperazin-1-yl)-3,7-dihydro-1H-purine-2,6-dione · 1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-8-(4-methyl-1-piperazinyl)-7-(phenylmethyl)-
https://huagongshe.com/de/chemical/985993
Identifikatoren & physikalische Daten
| CAS No. | 332103-57-8 |
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| Summenformel | C18H22N6O2 |
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| Durchschnittliche Molmasse | 354,4 g/mol |
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| Monoisotopische Masse | 354,18042397 g/mol |
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| SMILES | CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)CC1 |
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| InChIKey | XIXVUMAIDBXMQG-UHFFFAOYSA-N |
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| PubChem CID | 985993 |
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| ChEMBL | CHEMBL1701823 |
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| EC No. | 168-525-9 |
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| DTXSID | DTXSID901325139 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
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| Polarare Oberfläche (TPSA) | 73,7 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 3 |
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| Schwere Atome | 26 |
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| Formalladung | 0 |
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| Komplexität | 544 |
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| Löslichkeit | 52.7 [ug/mL] (The mean of the results at pH 7.4) |
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| Dichte | 1.39±0.1 g/cm3(Predicted) |
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| pKa (Säurekonstante) | 9.53±0.70(Predicted) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 | Skin Irrit. 2 (100%) |
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