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5,5'-Dimethyl-2,2'-bipyridyl
Abametapir · 5,5'-Dimethyl-2,2'-bipyridine · 5,5’-dimethyl-2’-bipyridine · HA-44 · Xeglyze · abametapi · BRN 0123183 · Dimethylbipyridyl
Identifikatoren & physikalische Daten
| CAS No. | 1762-34-1 |
|---|---|
| Summenformel | C12H12N2 |
| Durchschnittliche Molmasse | 184,24 g/mol |
| Monoisotopische Masse | 184,10004839 g/mol |
| SMILES | Cc1ccc(-c2ccc(C)cn2)nc1 |
| InChIKey | PTRATZCAGVBFIQ-UHFFFAOYSA-N |
| PubChem CID | 15664 |
| ChEMBL | CHEMBL2205807 |
| ChEBI | CHEBI:192617 |
| EC No. | 629-235-2 |
| DTXSID | DTXSID00170095 |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 161 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Human Drugs | FDA approved drugs -> Active ingredient |
| Schmelzpunkt | 114-117 °C(lit.) |
| Siedepunkt | 140℃/3mm |
| Dichte | 1.060±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMF: 15mg/mL,DMSO: 10mg/mL,Ethanol: 15mg/mL,Ethanol:PBS (pH 7.2) (1:4): 0.2mg/mL |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.78±0.32(Predicted) |
| Farbe | White to Yellow to Orange |
| InChI | InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3 |
| InChIKey | PTRATZCAGVBFIQ-UHFFFAOYSA-N |
| SMILES | C1(C2=NC=C(C)C=C2)=NC=C(C)C=C1 |
| CAS Datenbank | 1762-34-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (88.9%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (88.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29333990 |
| RTECS-Nr. | DW1766000 |
| R-Sätze (R) | 36/37/38-22 |
| Toxizität | mouse,LD50,intraperitoneal,225mg/kg (225mg/kg),Toxicon. Vol. 23, Pg. 815, 1985. |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5,5'-Dimethyl-2,2'-bipyridine is widely used as an intermediate in organic synthesis and pharmaceuticals. It is also used as a raw material in the synthesis of dyestuffs and agrochemicals. It is used as a precursor for the preparation of 5-methyl-5'vinyl-2,2'-bipyridine.