HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
N-Methyl-N-2-propinylbenzol-methanamin
N-benzyl-N-Methylprop-2-yn-1-aMine · MO 911 · A 19120 · Eudatin · Eutonyl · Supirdyl · Pargylin · PARGYLINE
Identifikatoren & physikalische Daten
| CAS No. | 555-57-7 |
|---|---|
| Summenformel | C11H13N |
| Durchschnittliche Molmasse | 159,23 g/mol |
| Monoisotopische Masse | 159,10479942 g/mol |
| SMILES | C#CCN(C)Cc1ccccc1 |
| InChIKey | DPWPWRLQFGFJFI-UHFFFAOYSA-N |
| PubChem CID | 4688 |
| ChEMBL | CHEMBL673 |
| ChEBI | CHEBI:7930 |
| EC No. | 209-101-6 |
| DTXSID | DTXSID3023423 |
| Lokaler Name | N-Methyl-N-2-propinylbenzol-methanamin |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 3,2 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 159 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Löslichkeit | 9.98e-02 g/LSoluble in DMSO |
| Physical Description | Solid |
| Collision Cross Section | 133.56 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 15-20 °C |
| Siedepunkt | 86-88 °C4 mm Hg(lit.) |
| Dichte | 0.944 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.522(lit.) |
| Flammpunkt | 183 °F |
| Lagerbedingungen | Store at -20°C |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pKa 6.9 (Uncertain) |
| Farbe | Clear yellow |
| Merck | 14,7038 |
| InChI | 1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3 |
| InChIKey | DPWPWRLQFGFJFI-UHFFFAOYSA-N |
| SMILES | CN(CC#C)Cc1ccccc1 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)pargylineDILI NegativeDOI:10.1016/j.drudis.2019.09.022 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2810 6.1/PG 3 |
| Zollcode | 29214900 |
| RTECS-Nr. | DP6475000 |
| R-Sätze (R) | 23/24/25-36/37/38-22 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 26-36/37/39-45-23 |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
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