HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Modafinil acid
Modavigil · Modafinil Acid · Modafinic Acid · Modafinil EP impurity A · Modafinil Related CoMpound A · Benzyhydrylsulfinylacetic acid · (Benzhydrylsulfinyl)acetic acid · 2-Benzhydrylsulphinylacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 112111-44-1 |
|---|---|
| Summenformel | C15H14O3S |
| Durchschnittliche Molmasse | 274,3 g/mol |
| Monoisotopische Masse | 274,06636531 g/mol |
| SMILES | O=C(O)CS(=O)C(c1ccccc1)c1ccccc1 |
| InChIKey | QARQPIWTMBRJFX-UHFFFAOYSA-N |
| PubChem CID | 3085267 |
| ChEMBL | CHEMBL3544654 |
| ChEBI | CHEBI:178165 |
| EC No. | 691-787-5 |
| DTXSID | DTXSID60979768 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 73,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 299 |
| Schmelzpunkt | 118-120℃ |
| Siedepunkt | 539.2±50.0 °C(Predicted) |
| Dichte | 1.327 |
| Flammpunkt | 2℃ |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.83±0.10(Predicted) |
| Farbe | White to off-white |
| BRN | 665098 |
| Hauptanwendungen | forensics and toxicology |
| InChI | 1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) |
| InChIKey | QARQPIWTMBRJFX-UHFFFAOYSA-N |
| SMILES | OC(=O)CS(=O)C(c1ccccc1)c2ccccc2 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.DangerH318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Eye Dam. 1 (97.6%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 1648 3 / PGII |
| Zollcode | 2930902000 |
| R-Sätze (R) | 41-36-20/21/22-11 |
| Gefahrensymbole | Xi,Xn,F |
| Sicherheitshinweise (S) | 26-39-36/37-16 |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
Anwendungen & Verwendung
Verwenden
A metabolite of Modafinil, a central nervous system vigilance promoting agent, which possesses neuroprotective properties