HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
LY2087101
LY 2087101 · (2-Amino-5-keto)thiazole) · [2-[(4-Fluorophenyl)amino]-4-methyl-5-thiazolyl]-3-thienylmethanone · Methanone, [2-[(4-fluorophenyl)amino]-4-methyl-5-thiazolyl]-3-thienyl- · [2-(4-Fluoro-phenylamino)-4-methyl-thiazol-5-yl]-thiophen-3-yl-methanone
Identifikatoren & physikalische Daten
| CAS No. | 913186-74-0 |
|---|---|
| Summenformel | C15H11FN2OS2 |
| Durchschnittliche Molmasse | 318,4 g/mol |
| Monoisotopische Masse | 318,02968349 g/mol |
| SMILES | Cc1nc(Nc2ccc(F)cc2)sc1C(=O)c1ccsc1 |
| InChIKey | PEAMDZVDNYENPN-UHFFFAOYSA-N |
| PubChem CID | 11964458 |
| EC No. | 809-683-7 |
Chemische & physikalische Eigenschaften
| XLogP | 4,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 98,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 377 |
| Schmelzpunkt | 160 - 163°C |
| Siedepunkt | 449.1±55.0 °C(Predicted) |
| Dichte | 1.407±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store at +4°C |
| Löslichkeit | DMSO: soluble20mg/mL, clear |
| pKa (Säurekonstante) | 2.71±0.10(Predicted) |
| Aggregatzustand | powder |
| Farbe | white to beige |
| InChI | 1S/C15H11FN2OS2/c1-9-14(13(19)10-6-7-20-8-10)21-15(17-9)18-12-4-2-11(16)3-5-12/h2-8H,1H3,(H,17,18) |
| InChIKey | PEAMDZVDNYENPN-UHFFFAOYSA-N |
| SMILES | Fc1ccc(cc1)Nc2[s]c(c(n2)C)C(=O)c3c[s]cc3 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
LY 2087101 is a positive allosteric Nicotinic acetylcholine receptor (nAChR) modulators. nAChRs are found in the CNS and they respond to neurotransmitter acetylcholine.