Identifikatoren & physikalische Daten
| CAS No. | 51940-44-4 |
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| Summenformel | C14H17N5O3 |
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| Durchschnittliche Molmasse | 303,32 g/mol |
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| Monoisotopische Masse | 303,1331394 g/mol |
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| SMILES | CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 |
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| InChIKey | JOHZPMXAZQZXHR-UHFFFAOYSA-N |
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| PubChem CID | 4831 |
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| ChEMBL | CHEMBL30116 |
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| ChEBI | CHEBI:75250 |
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| EC No. | 257-530-2 |
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| DTXSID | DTXSID3023479 |
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Chemische & physikalische Eigenschaften
| XLogP | -2,1 |
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| Polarare Oberfläche (TPSA) | 98,7 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 8 |
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| Frei drehbare Bindungen | 3 |
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| Schwere Atome | 22 |
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| Formalladung | 0 |
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| Komplexität | 489 |
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| Arzneimittel | Pharmaceuticals -> Antibiotics |
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| LogP (Verteilungskoeffizient) | -2.15 |
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| Löslichkeit | 0.322 mg/mL at 25 °C |
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| Human Drugs | Pharmaceuticals |
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| Schmelzpunkt | 253 - 255 °C |
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| Physical Description | Solid |
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| Collision Cross Section | 185.6 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with Waters Major Mix]171 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]172.63 Ų [M+H]+ |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH317 (97.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Weitere Sicherheitsinformationen | IMAP assessments - Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 8-ethyl-5,8-dihydro-5-oxo-2-(1-piperazinyl)-: Environment tier I assessment |
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| Hazard Classes and Categories | Skin Sens. 1 (97.6%) |
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