HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromisochinolin
NSC 56333 · 4-BromoisoquinoL · 4-Bromoisoquinoli · 4-Bromoisquinoline · 4-bromoisoqunoline · 4-BROMOISOQUINOLINE · Isoquinoline, 4-broMo- · LABOTEST-BB LT01143353
Identifikatoren & physikalische Daten
| CAS No. | 1532-97-4 |
|---|---|
| Summenformel | C9H6BrN |
| Durchschnittliche Molmasse | 208,05 g/mol |
| Monoisotopische Masse | 206,96836129 g/mol |
| SMILES | Brc1cncc2ccccc12 |
| InChIKey | SCRBSGZBTHKAHU-UHFFFAOYSA-N |
| PubChem CID | 73743 |
| EC No. | 216-244-8 |
| DTXSID | DTXSID00165284 |
| Lokaler Name | 4-Bromisochinolin |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 12,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 138 |
| Schmelzpunkt | 40-43 °C (lit.) |
| Siedepunkt | 280-285 °C (lit.) |
| Dichte | 1.5617 (rough estimate) |
| Brechungsindex | 1.6641 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform, Methanol |
| pKa (Säurekonstante) | 3.30±0.10(Predicted) |
| Aggregatzustand | Crystalline Solid |
| Farbe | White to light beige |
| BRN | 114431 |
| InChI | InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H |
| InChIKey | SCRBSGZBTHKAHU-UHFFFAOYSA-N |
| SMILES | C1C2=C(C=CC=C2)C(Br)=CN=1 |
| CAS Datenbank | 1532-97-4(CAS DataBase Reference) |
| NIST chemische Informationen | Isoquinoline, 4-bromo-(1532-97-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-21/22-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-22-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Shows selective inhibition of cAMP-dependent protein kinase
Herstellung & Synthese
synthetische
2-Alkynyl benzyl azides could smoothly undergo an electrocyclic reaction catalyzed by palladium to afford either 4-bromoisoquinoline or 4-bromoisquinolones selectively under different conditions. 4-Bromoisoquinoline was synthesised in the presence of PdBr2/CuBr2/LiBr in MeCN, and 4-bromoisoquinolone was selectively produced with PdBr2/CuBr2/HOAc in CH2ClCH2Cl[1].