HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 66950Erstellt: 4. November 2026
Isocytosine
4-Pyrimidinol, 2,3-dihydro-2-imino- · 4-Pyrimidinol, 2,3-dihydro-2-imino- (9CI)
https://huagongshe.com/de/chemical/66950
Identifikatoren & physikalische Daten
| CAS No. | 108-53-2 |
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| Summenformel | C4H5N3O |
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| Durchschnittliche Molmasse | 111,1 g/mol |
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| Monoisotopische Masse | 111,04326179 g/mol |
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| SMILES | Nc1nccc(=O)[nH]1 |
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| InChIKey | XQCZBXHVTFVIFE-UHFFFAOYSA-N |
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| PubChem CID | 66950 |
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| ChEMBL | CHEMBL56260 |
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| ChEBI | CHEBI:55502 |
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| EC No. | 203-592-0 |
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| DTXSID | DTXSID00148350 |
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Chemische & physikalische Eigenschaften
| XLogP | -1 |
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| Polarare Oberfläche (TPSA) | 67,5 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 8 |
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| Formalladung | 0 |
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| Komplexität | 170 |
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| SpringerMaterials Properties | Crystal structure |
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| LogP (Verteilungskoeffizient) | -0.99 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
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