HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Bromo-2-chloropyrimidine
2-CHLORO-5-BROMOPYRIMIDINE · 2C5BP · HN-MCTRCO1 · 5-Bromo-2-chL · Macitentan Impurity 27 · Macitentan Intermediate 5 · 5-BROMO-2-CHLOROPYRIMIDNE · -bromo-2-chloropyrimidine
Identifikatoren & physikalische Daten
| CAS No. | 32779-36-5 |
|---|---|
| Summenformel | C4H2BrClN2 |
| Durchschnittliche Molmasse | 193,43 g/mol |
| Monoisotopische Masse | 191,90898784 g/mol |
| SMILES | Clc1ncc(Br)cn1 |
| InChIKey | XPGIBDJXEVAVTO-UHFFFAOYSA-N |
| PubChem CID | 606665 |
| EC No. | 629-214-8 |
| DTXSID | DTXSID50345731 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 72,4 |
| Schmelzpunkt | 73-79 °C (lit.) |
| Siedepunkt | 95°C 15mm |
| Dichte | 1.859±0.06 g/cm3(Predicted) |
| Flammpunkt | 95°C/15mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanolinsoluble |
| pKa (Säurekonstante) | -2.84±0.22(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white to beige |
| BRN | 507955 |
| Stabilität | Hygroscopic |
| InChI | InChI=1S/C4H2BrClN2/c5-3-1-7-4(6)8-2-3/h1-2H |
| InChIKey | XPGIBDJXEVAVTO-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=C(Br)C=N1 |
| CAS Datenbank | 32779-36-5(CAS DataBase Reference) |
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 55 reports by companies from 13 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 |
| UN-Transportnummer | UN 3335 |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/39-37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
5-Bromo-2-chloropyrimidine is a halogenated pyrimidine analogue containing chloro and bromo substituents at positions 2 and 5 of the benzene ring structure. The compound is used as a pharmaceutical intermediate in the preparation of macitentan, an endothelin receptor antagonist drug for the treatment of pulmonary hypertension.
Verwenden
5-Bromo-2-chloropyrimidine is a intermediate in the synthesis of pharmaceutical goods such as inhibitors.