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Thionicotinamid
AKOS B028584 · THIONICOTINAMIDE · thio-nicotinamid · Nicotinthioamide · Compound Fr13719 · nicotinothioamide · Nicotinamide, thio- · 3-thioamidopyridine
Identifikatoren & physikalische Daten
| CAS No. | 4621-66-3 |
|---|---|
| Summenformel | C6H6N2S |
| Durchschnittliche Molmasse | 138,19 g/mol |
| Monoisotopische Masse | 138,02516919 g/mol |
| SMILES | NC(=S)c1cccnc1 |
| InChIKey | XQWBMZWDJAZPPX-UHFFFAOYSA-N |
| PubChem CID | 737155 |
| ChEMBL | CHEMBL3741182 |
| EC No. | 225-036-6 |
| DTXSID | DTXSID9063536 |
| Lokaler Name | Thionicotinamid |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 71 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 114 |
| LogP (Verteilungskoeffizient) | 0.67 |
| Schmelzpunkt | 185-190 °C |
| Siedepunkt | 278.9±32.0 °C(Predicted) |
| Dichte | 1.235 (estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | 160 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | 12.01±0.29(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Yellow to yellow-green |
| BRN | 109593 |
| InChI | InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) |
| InChIKey | XQWBMZWDJAZPPX-UHFFFAOYSA-N |
| SMILES | C1=NC=CC=C1C(N)=S |
| LogP (Verteilungskoeffizient) | 0.670 |
| CAS Datenbank | 4621-66-3(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Pyridinecarbothioamide (4621-66-3) |
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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29333990 |
| RTECS-Nr. | QS4488000 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
Thionicotinamide (TN) is an NADK inhibitor prodrug and lead compound[2]. As a lead compound, thionicotinamide sensitizes CEM-CCRF, MOLT-4, RL, and C85 cell lines to chemotherapeutic agents and reduces cellular NADP/NADPH pools[2][3].