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Norcyclobenzaprine
Norcyclobenzaprine · Norcyclobenzaprine CRS · Nortriptyline Impurityity · Nortriptyline Impurity 24 · 5-[3-(methylamino)propylidene]-5H-dibenzo[a,d]cycloheptene · 3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine · 1-Propanamine, 3-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl- · 3-(5H-dibenzo[a,d][7]annulen-5-ylidene)-N-methylpropan-1-amine (norcyclobenzaprine)
Identifikatoren & physikalische Daten
| CAS No. | 303-50-4 |
|---|---|
| Summenformel | C19H19N |
| Durchschnittliche Molmasse | 261,4 g/mol |
| Monoisotopische Masse | 261,15174961 g/mol |
| SMILES | CNCCC=C1c2ccccc2C=Cc2ccccc21 |
| InChIKey | XECQQDXTQRYYBH-UHFFFAOYSA-N |
| PubChem CID | 9918 |
| ChEMBL | CHEMBL1557167 |
| ChEBI | CHEBI:93101 |
| EC No. | 172-189-9 |
| DTXSID | DTXSID30952664 |
Chemische & physikalische Eigenschaften
| XLogP | 4,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 12 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 340 |
| Siedepunkt | 150 °C(Press: 0.1 Torr) |
| Dichte | 1.106±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform |
| pKa (Säurekonstante) | 9.97±0.10(Predicted) |
| Farbe | White |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3 |
| InChIKey | XECQQDXTQRYYBH-UHFFFAOYSA-N |
| SMILES | N(CCC=C1c2c(cccc2)C=Cc3c1cccc3)C |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
Anwendungen & Verwendung
Verwenden
Norcyclobenzaprine is an intermediate in the synthesis of Cyclobenzaprine N-β-D-Glucuronide (C987755). Cyclobenzaprine N-β-D-Glucuronide is a metabolite of Cyclobenzaprine.