HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromonicotinonitrile
6-Amino-4-Chloro-3-Cyanopyridine · 5-Bromocyanine · BUTTPARK 29\04-94 · AKOS BBS-00003122 · IFLAB-BB F2124-0063 · 5-Bromonicotinitrile · 5-BROMONICOTINONITRILE · 3-Cyano-5-broMopyridine
Identifikatoren & physikalische Daten
| CAS No. | 35590-37-5 |
|---|---|
| Summenformel | C6H3BrN2 |
| Durchschnittliche Molmasse | 183,01 g/mol |
| Monoisotopische Masse | 181,9479602 g/mol |
| SMILES | N#Cc1cncc(Br)c1 |
| InChIKey | FTFFHWWIPOQCBC-UHFFFAOYSA-N |
| PubChem CID | 736793 |
| ChEMBL | CHEMBL4516373 |
| EC No. | 625-836-9 |
| DTXSID | DTXSID80353102 |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 36,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 137 |
| Schmelzpunkt | 103-107 °C(lit.) |
| Siedepunkt | 228.8±20.0 °C(Predicted) |
| Dichte | 1.72±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Heated), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | -0.57±0.20(Predicted) |
| Farbe | Pale Yellow to Yellow |
| InChI | InChI=1S/C6H3BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H |
| InChIKey | FTFFHWWIPOQCBC-UHFFFAOYSA-N |
| SMILES | C1=NC=C(Br)C=C1C#N |
| CAS Datenbank | 35590-37-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (14%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (14%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29333990 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Bromonicotinonitrile serves as a reagent in the synthesis of 5-[(1R,5S)-3,6-Diazabicyclo[3.2.0]heptan-6-yl]nicotinonitrile (A-366833, a novel nicotinic acetylcholine receptor (nAChR) ligand), reacting with (1S,5S)-benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate[2].