HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Hydroxybuspirone
BMY 28674 · BMS 528215 · 6-Hydroxy buspirone · 6’-Hydroxy Buspirone · Buspirone Impurity 17 · 6-Hydroxy Buspirone solution · Buspirone 6-Hydroxy Metabolite · 6-Hydroxy-8-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-8-azaspiro[4.5]decane-7,9- dione
Identifikatoren & physikalische Daten
| CAS No. | 125481-61-0 |
|---|---|
| Summenformel | C21H31N5O3 |
| Durchschnittliche Molmasse | 401,5 g/mol |
| Monoisotopische Masse | 401,24268987 g/mol |
| SMILES | O=C1CC2(CCCC2)C(O)C(=O)N1CCCCN1CCN(c2ncccn2)CC1 |
| InChIKey | KOZNAHJIJGCFJJ-UHFFFAOYSA-N |
| PubChem CID | 9930913 |
| ChEMBL | CHEMBL1201371 |
| ChEBI | CHEBI:192155 |
| DTXSID | DTXSID00433011 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 89,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 29 |
| Formalladung | 0 |
| Komplexität | 581 |
| Schmelzpunkt | 96-99°C |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChI | 1S/C21H31N5O3/c27-17-16-21(6-1-2-7-21)18(28)19(29)26(17)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9,18,28H,1-4,6-7,10-16H2 |
| InChIKey | KOZNAHJIJGCFJJ-UHFFFAOYSA-N |
| SMILES | O=C1C(O)C2(CCCC2)CC(N1CCCCN(CC3)CCN3C4=NC=CC=N4)=O |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 2 |
|---|---|
| Lagerklasse | 3 - Flammable liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
Anwendungen & Verwendung
Verwenden
It is a major active metabolite of Buspirone (B689850).