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Sulpirid
Dobren · ulpiride · Abilit · Meresa · Eglonyl · Guastil · Miradol · Neogama
Identifikatoren & physikalische Daten
| CAS No. | 15676-16-1 |
|---|---|
| Summenformel | C15H23N3O4S |
| Durchschnittliche Molmasse | 341,4 g/mol |
| Monoisotopische Masse | 341,1409274 g/mol |
| SMILES | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC |
| InChIKey | BGRJTUBHPOOWDU-UHFFFAOYSA-N |
| PubChem CID | 5355 |
| ChEMBL | CHEMBL26 |
| ChEBI | CHEBI:32168 |
| EC No. | 239-753-7 |
| DTXSID | DTXSID1042574 |
| Lokaler Name | Sulpirid |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 110 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 23 |
| Formalladung | 0 |
| Komplexität | 505 |
| Arzneimittel | Pharmaceuticals -> Antipsychotics |
| LogP (Verteilungskoeffizient) | 0.61.56 |
| Löslichkeit | 5.37e-01 g/L>51.2 [ug/mL] (The mean of the results at pH 7.4)45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 8.0 mg/mL<0.21g/L(25 ºC) |
| Human Drugs | Breast FeedingLactationMilk, HumanAntipsychotic AgentsDopamine AntagonistsPharmaceuticals |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 178 °C178-180° |
| Physical Description | Solid |
| Dissociation Constants | 9.12 |
| Collision Cross Section | 186.0 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID1042574]184.9 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated]168.14 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]184.3 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)]183.3 Ų [M+H]+ [CCS Type: TW |
| Dichte | 1.2375 (rough estimate) |
| Brechungsindex | 1.6320 (estimate) |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | pKa1 9.00, pKa2 10.19(at 25℃) |
| Farbe | yellow |
| Merck | 14,8989 |
| InChI | 1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) |
| InChIKey | BGRJTUBHPOOWDU-UHFFFAOYSA-N |
| SMILES | CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(N)(=O)=O |
| LogP (Verteilungskoeffizient) | 0.57 |
| CAS Datenbank | 15676-16-1(CAS DataBase Reference) |
| NIST chemische Informationen | Sulpiride(15676-16-1) |
| EPA chemische Informationen | Sulpiride (15676-16-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.WarningH302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: Sulpiride (EC: 239-753-7) |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzamide, 5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (14.3%) |
| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)SulpirideDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 2933.99.6100 |
| RTECS-Nr. | BZ3400000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 in mice (mg/kg): 170 i.p.2250 orally (Dostert) |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
Sulpiride is an antipsychotic drug used in the treatment of Schozophrenia and depression.