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(R*,S*)-1,4-Dimercaptobutan-2,3-diol
DTE · 1,4-DITHIOERYTHRITOL · Cleland's reagent · CLELAND REAGENT · 1,4-DIMERCAPTO-2,3-BUTANEDIOL · RHODOVIOL 25/140 · DITHIOERYTHRITOL · DITHIOERYTHREITOL
Identifikatoren & physikalische Daten
| CAS No. | 6892-68-8 |
|---|---|
| Summenformel | C4H10O2S2 |
| Durchschnittliche Molmasse | 154,3 g/mol |
| Monoisotopische Masse | 154,01222156 g/mol |
| SMILES | O[C@H](CS)[C@@H](O)CS |
| InChIKey | VHJLVAABSRFDPM-ZXZARUISSA-N |
| PubChem CID | 439352 |
| ChEMBL | CHEMBL1232391 |
| ChEBI | CHEBI:17456 |
| EC No. | 229-998-8 |
| DTXSID | DTXSID40884341 |
| Lokaler Name | (R*,S*)-1,4-Dimercaptobutan-2,3-diol |
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,5 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 52 |
| Stoffklassen | Biological Agents -> Monosaccharides and Derivatives |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Physical Description | White powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 82-84 °C(lit.) |
| Siedepunkt | 247.65°C (rough estimate) |
| Dichte | 1.156 (estimate) |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | H2O: 10 mg/mL, clear, colorlessSoluble |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | pK1:9.5 (25°C) |
| Farbe | White to pale yellow or beige |
| pH | 4.0-6.0 (25℃, 0.1M in H2O) |
| BRN | 1719756 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| InChI | 1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ |
| InChIKey | VHJLVAABSRFDPM-ZXZARUISSA-N |
| SMILES | SC[C@H](O)[C@H](O)CS |
| CAS Datenbank | 6892-68-8(CAS DataBase Reference) |
| EPA chemische Informationen | 1,4-Dithioerythritol (6892-68-8) |
| Absorption | ≤0.4 at 280 in H2O at 0.1M≤0.6 at 260 in H2O at 0.1M |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2,3-Butanediol, 1,4-dimercapto-, (R*,S*)-2,3-Butanediol, 1,4-dimercapto-, (2R,3S)-rel-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes convulsions in intramuscular lethal-dose studies of mice (LD50 = 309 mg/kg)[RTECS] A skin and strong eye irritantMay cause CNS depression[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (98.1%) |
| Protective Action Criteria (PAC) | 1.5 [mg/m3]17 [mg/m3]99 [mg/m3] |
| F | 3-10-13-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3335 |
| Zollcode | 29309070 |
| RTECS-Nr. | KF2410000 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 9Acute Tox. 4 OralAquatic Chronic 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,4-Dithioerythritol is a Michael reaction acceptor; inducers of enzymes that protect against carcinogenesis: reactivity with sulfhydryl groups.