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5-(Dithiolan-3-yl)valeramid
THIOCTAMIDE · DL-a-Lipoamide · DL-α-Lipoamide · DL-THIOCTAMIDE · THIOCTIC AMIDE · ALPHA-LIPOAMIDE · 6-THIOCTIC AMIDE · DL-thioctic amide
Identifikatoren & physikalische Daten
| CAS No. | 3206-73-3 |
|---|---|
| Summenformel | C8H15NOS2 |
| Durchschnittliche Molmasse | 205,3 g/mol |
| Monoisotopische Masse | 205,0595061 g/mol |
| SMILES | NC(=O)CCCCC1CCSS1 |
| InChIKey | FCCDDURTIIUXBY-UHFFFAOYSA-N |
| PubChem CID | 863 |
| ChEMBL | CHEMBL1403899 |
| ChEBI | CHEBI:17460 |
| EC No. | 213-375-2 |
| DTXSID | DTXSID2046541 |
| Lokaler Name | 5-(Dithiolan-3-yl)valeramid |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 93,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 152 |
| Stoffklassen | Other Classes -> Amides, Other |
| Lipide | Fatty Acyls [FA] -> Fatty amides [FA08] -> Primary amides [FA0801] |
| Schmelzpunkt | 126.0 - 129.0 °C127-129 °C(lit.) |
| Physical Description | Yellow solid[Alfa Aesar MSDS] |
| Collision Cross Section | 146.29 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]150.4 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]150.5 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]139.3 Ų [M+H]+ [CCS Type: TW150.6 Ų [M+Na]+ |
| Lagerbedingungen | 2-8°C |
| InChI | InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) |
| InChIKey | FCCDDURTIIUXBY-UHFFFAOYSA-N |
| SMILES | C(N)(=O)CCCCC1CCSS1 |
| CAS Datenbank | 3206-73-3(CAS DataBase Reference) |
| NIST chemische Informationen | 1,2-Dithiolane-3-pentanamide, (.+/-.)-(3206-73-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Gefahrenübersicht | Harmful by ingestion[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| RTECS-Nr. | JP1185000 |
| Sicherheitshinweise (S) | 22-24/25 |
Anwendungen & Verwendung
Verwenden
hepatoprotectant