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1,4,8,11-Tetraazacyclotetradecan
CYCLAM · Plerixafor intermediate · jm1498 · Cyclam, 98+% · otetradecane · Compound PDK0168 · Valine Impurity 134 · 1,4,8,11-TetraazacycL
Identifikatoren & physikalische Daten
| CAS No. | 295-37-4 |
|---|---|
| Summenformel | C10H24N4 |
| Durchschnittliche Molmasse | 200,32 g/mol |
| Monoisotopische Masse | 200,20009677 g/mol |
| SMILES | C1CNCCNCCCNCCNC1 |
| InChIKey | MDAXKAUIABOHTD-UHFFFAOYSA-N |
| PubChem CID | 64964 |
| ChEMBL | CHEMBL125150 |
| ChEBI | CHEBI:37401 |
| EC No. | 206-039-1 |
| DTXSID | DTXSID30183698 |
| Lokaler Name | 1,4,8,11-Tetraazacyclotetradecan |
Chemische & physikalische Eigenschaften
| XLogP | -1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 48,1 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 92,7 |
| Stoffklassen | Nitrogen Compounds -> Amines, Cyclic |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| Physical Description | White crystalline solidHygroscopic[Alfa Aesar MSDS] |
| Schmelzpunkt | 184-186 °C (lit.) |
| Siedepunkt | 328.07°C (rough estimate) |
| Dichte | 1.0203 (rough estimate) |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Dichloromethane, MethanolSoluble in water. |
| pKa (Säurekonstante) | 10.90±0.20(Predicted) |
| Aggregatzustand | Fluffy Needle-Like Crystalline Powder |
| Farbe | White |
| BRN | 111811 |
| InChI | InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2 |
| InChIKey | MDAXKAUIABOHTD-UHFFFAOYSA-N |
| SMILES | N1CCCNCCNCCCNCC1 |
| CAS Datenbank | 295-37-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (98%): 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1,4,8,11-Tetraazacyclotetradecane: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes convulsions in intraperitoneal lethal-dose studies of mice (LD50 = 371 mg/kg)[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (98%) |
| F | 3-9-34 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| RTECS-Nr. | XA5254800 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 intraperitoneal in mouse: 371mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
1,4,8,11-Tetraazacyclotetradecane is macrocyclic ligand that is used as an antioxidant in rubber and has been shown to suppress oxidation catalyzed by some metal ions.