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3-Chlorpropyl(dimethyl)amin
3-Chloro-N,N-diMethylpropan-1-aMine · 3-Dimethylaminopropyl chloride · dimethylaminopropylchloride · 3-Chloro-N,N-dimethylpropan · 3-Chloro-N,N-dimethyl-1-propanamine · 1-Propanamine, 3-chloro-N,N-dimethyl- · CAS:109-54-6 · 3-Chloro-1-(N
Identifikatoren & physikalische Daten
| CAS No. | 109-54-6 |
|---|---|
| Summenformel | C5H12ClN |
| Durchschnittliche Molmasse | 121,61 g/mol |
| Monoisotopische Masse | 121,06582706 g/mol |
| SMILES | CN(C)CCCCl |
| InChIKey | NYYRRBOMNHUCLB-UHFFFAOYSA-N |
| PubChem CID | 66960 |
| ChEMBL | CHEMBL449411 |
| EC No. | 203-679-3 |
| DTXSID | DTXSID5043849 |
| Lokaler Name | 3-Chlorpropyl(dimethyl)amin |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 3,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 37,1 |
| Schmelzpunkt | 168℃ |
| Siedepunkt | 140 °C |
| Dichte | 0.929 |
| Brechungsindex | 1.4320 |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly)Slightly soluble in water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.24±0.28(Predicted) |
| Farbe | Colorless |
| Stabilität | Not stable in Solution |
| InChI | InChI=1S/C5H12ClN/c1-7(2)5-3-4-6/h3-5H2,1-2H3 |
| InChIKey | NYYRRBOMNHUCLB-UHFFFAOYSA-N |
| SMILES | C(N(C)C)CCCl |
| LogP (Verteilungskoeffizient) | 1.244 (est) |
| CAS Datenbank | 109-54-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (18%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P337+P317, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-Propanamine, 3-chloro-N,N-dimethyl-Status: Active Update: 03-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/18933 |
| Hazard Classes and Categories | Acute Tox. 4 (18%) |
| UN-Transportnummer | 2735 |
| Gefahrenklasse | 8 |
| Verpackungsgruppe | Ⅲ |
Anwendungen & Verwendung
Verwenden
3-Chloro-1-(N,N-dimethyl)propylamine is a genotoxic impurity in drug samples of rizatriptan benzoate. Also, it is the side chain of Chlorpromazine and Amitriptyline.