HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Phenyl-2-sulfanylpropanoic acid
PD 145305 · PD 145305(solution in ethanol) · 3-phenyl-2-sulfanylpropanoic acid · Benzenepropanoic acid, α-mercapto- · S(+)-2-mercapto-3-phenylpropionic acid
Identifikatoren & physikalische Daten
| CAS No. | 90536-15-5 |
|---|---|
| Summenformel | C9H10O2S |
| Durchschnittliche Molmasse | 182,24 g/mol |
| Monoisotopische Masse | 182,04015073 g/mol |
| SMILES | O=C(O)C(S)Cc1ccccc1 |
| InChIKey | HGIOOMCLOWLFTJ-UHFFFAOYSA-N |
| PubChem CID | 4702 |
| ChEMBL | CHEMBL4126979 |
| EC No. | 822-093-4 |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,3 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 153 |
| Schmelzpunkt | 46 °C |
| Siedepunkt | 184-187 °C(Press: 11-12 Torr) |
| Dichte | 1.232±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at -20°C |
| Löslichkeit | ≤20mg/ml in ethanol20mg/ml in DMSO20mg/ml in dimethyl formamide |
| pKa (Säurekonstante) | 3.60±0.10(Predicted) |
| Aggregatzustand | solution in ethanol. |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Alarmwort | Achtung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
PD 145305 is an inactive analog of PD 150606 , a selective inhibitor of calpains (Kis = 0.21 and 0.37 μM for μ- and m-calpain, respectively). It is inactive at concentrations up to 500 μM.