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HCID 70556Erstellt: 26. Oktober 2026
1-Phenyl-1,3,8-triazaspiro(4,5)decan-4-on
spirodecanone · Fluspirilene Impurity 5 · 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one,95% · NSC 96918 · >=96.0% (HPLC) · BML-280 intermediate · LABOTEST-BB LT00847564 · 1-Phenyl-1,3,8-triazaspiro[4.5purum
https://huagongshe.com/de/chemical/70556
Identifikatoren & physikalische Daten
| CAS No. | 1021-25-6 |
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| Summenformel | C13H17N3O |
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| Durchschnittliche Molmasse | 231,29 g/mol |
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| Monoisotopische Masse | 231,13716216 g/mol |
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| SMILES | O=C1NCN(c2ccccc2)C12CCNCC2 |
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| InChIKey | HTQWGIHCFPWKAS-UHFFFAOYSA-N |
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| PubChem CID | 70556 |
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| ChEMBL | CHEMBL309711 |
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| EC No. | 213-819-5 |
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| DTXSID | DTXSID00144635 |
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| Lokaler Name | 1-Phenyl-1,3,8-triazaspiro(4,5)decan-4-on |
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Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
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| Polarare Oberfläche (TPSA) | 44,4 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 17 |
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| Formalladung | 0 |
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| Komplexität | 293 |
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| Collision Cross Section | 151.6 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
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| Schmelzpunkt | 188-191 °C |
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| Siedepunkt | 373.38°C (rough estimate) |
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| Dichte | 1.0744 (rough estimate) |
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| Brechungsindex | 1.5700 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
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| pKa (Säurekonstante) | 15.08±0.20(Predicted) |
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| Aggregatzustand | Solid |
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| Farbe | White to Pale Beige |
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| InChI | InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17) |
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| InChIKey | HTQWGIHCFPWKAS-UHFFFAOYSA-N |
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| SMILES | N1(C2=CC=CC=C2)C2(CCNCC2)C(=O)NC1 |
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| CAS Datenbank | 1021-25-6(CAS DataBase Reference) |
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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)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Regulatorische Informationen | 1,3,8-Triazaspiro4.5decan-4-one, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
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| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
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| F | 10 |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29339980 |
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| R-Sätze (R) | 22 |
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| Gefahrensymbole | Xn |
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| Sicherheitshinweise (S) | 22-24/25 |
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