HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
L-(+)-β-Mercaptovalin
H-PEN-OH · l-valin · L-Pen-OH · 3-MERCAPTO-L-VALINE · 3,3-DIMETHYL-L-CYSTEINE · (2R)-2-amino-3-methyl-3-sulfanylbutanoic acid · L-(+)-B2 · NSC 241261
Identifikatoren & physikalische Daten
| CAS No. | 1113-41-3 |
|---|---|
| Summenformel | C5H11NO2S |
| Durchschnittliche Molmasse | 149,21 g/mol |
| Monoisotopische Masse | 149,05104977 g/mol |
| SMILES | CC(C)(S)C(N)C(=O)O |
| InChIKey | VVNCNSJFMMFHPL-UHFFFAOYSA-N |
| PubChem CID | 4727 |
| ChEMBL | CHEMBL13239 |
| ChEBI | CHEBI:50868 |
| EC No. | 200-147-2 |
| DTXSID | DTXSID7044687 |
| Lokaler Name | L-(+)-β-Mercaptovalin |
Chemische & physikalische Eigenschaften
| XLogP | -1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 64,3 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 124 |
| LogP (Verteilungskoeffizient) | -1.9 |
| Löslichkeit | 4.65e+00 g/LAqueous Base (Sparingly), DMSO (Slightly, Heated), Water (Slightly) |
| Schmelzpunkt | 198.5 °C206 °C (dec.)(lit.) |
| Physical Description | Solid |
| Siedepunkt | 251.8±35.0 °C(Predicted) |
| Dichte | 1.113 (estimate) |
| Brechungsindex | 63 ° (C=1, 1mol/L NaOH) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 2.13±0.12(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to almost white |
| Merck | 14,7088 |
| BRN | 1722374 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1 |
| InChIKey | VVNCNSJFMMFHPL-GSVOUGTGSA-N |
| SMILES | CC(C)(S)[C@H](N)C(O)=O |
| CAS Datenbank | 1113-41-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29309090 |
| RTECS-Nr. | YV9445500 |
| R-Sätze (R) | 36/37/38-40-20/21/22 |
| Toxizität | LD50 i.p. in rats: 350 mg/kg (Jaffe) |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
As a Penicillin metabolite, L-Penicillamine can be used in the treatment of Wilson’s disease, Cystinuria, Scleroderma and arsenic poisoning.