Identifikatoren & physikalische Daten
| CAS No. | 682730-88-7 |
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| Summenformel | C8H9N5 |
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| Durchschnittliche Molmasse | 175,19 g/mol |
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| Monoisotopische Masse | 175,08579531 g/mol |
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| SMILES | Nc1ncnc2c1ncn2C1CC1 |
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| InChIKey | QKMZACGKMJHVSI-UHFFFAOYSA-N |
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| PubChem CID | 414708 |
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| ChEMBL | CHEMBL469409 |
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| EC No. | 177-406-0 |
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Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
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| Polarare Oberfläche (TPSA) | 69,6 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 4 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 205 |
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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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