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Pentoxyverin
PENTOXIFYLLINE · Carbetapentane · Urex · Tuclase · Pentoxyverine Base · ucb2543 · Atussil · Sedotussin
Identifikatoren & physikalische Daten
| CAS No. | 77-23-6 |
|---|---|
| Summenformel | C20H31NO3 |
| Durchschnittliche Molmasse | 333,5 g/mol |
| Monoisotopische Masse | 333,23039385 g/mol |
| SMILES | CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1 |
| InChIKey | CFJMRBQWBDQYMK-UHFFFAOYSA-N |
| PubChem CID | 2562 |
| ChEMBL | CHEMBL73234 |
| ChEBI | CHEBI:94484 |
| EC No. | 201-014-1 |
| DTXSID | DTXSID9022734 |
| Lokaler Name | Pentoxyverin |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 11 |
| Schwere Atome | 24 |
| Formalladung | 0 |
| Komplexität | 356 |
| Arzneimittel | PharmaceuticalsPharmaceuticals -> Listed in ZINC15 |
| Löslichkeit | SOL IN ETHYL ALC /CITRATE/Dichloromethane (Slightly), Methanol (Slightly) |
| Human Drugs | Pharmaceuticals |
| Siedepunkt | 165-170 °C @ 0.01 MM OF HG165-170 °C (1.33Pa) |
| Schmelzpunkt | 90-95 |
| Collision Cross Section | 175.5 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Other Experimental Properties | CRYSTALSMP: 93 °CFREELY SOL IN WATER, CHLOROFORMSOL IN ALC, ACETONE, ETHYL ACETATEPRACTICALLY INSOL IN ETHER, PETROLEUM ETHER, BENZENE /CITRATE/ |
| Dichte | 1.048±0.06 g/cm3(Predicted) |
| Brechungsindex | 1.4990-1.5010 |
| Lagerbedingungen | Refrigerator |
| pKa (Säurekonstante) | 9.69±0.25(Predicted) |
| Aggregatzustand | Oil |
| Farbe | Clear Very Dark Red to Brown |
| CAS Datenbank | 77-23-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Cyclopentanecarboxylate, 2-(diethylaminoethoxy)ethyl-1-phenyl-(77-23-6) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Chemical: Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester: Environment tier I assessment |
| Human Toxicity Excerpts | DRYNESS OF MOUTH OR THROAT, FEELING OF TIGHTNESS IN CHEST, & SLIGHT DEGREE OF RESPIRATORY DEPRESSION...ALLERGIC DERMATITIS /ADVERSE EFFECT, ORAL/ |
| Toxizität | LD50 oral in rat: 150mg/kg |
| Gefahrstoffdaten | 77-23-6(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Carbetapentane is an antitussive anticonvulsant sigma site agonist.