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4-Chlor-2-methylthiopyrimidin
4-CHLORO-2-(METHYLTHIO)PYRIMIDINE · 4-CHLORO-2-METHYLSULFANYL-PYRIMIDINE · PYRIMIDINE, 4-CHLORO-2-(METHYLTHIO)- · 4-Chloro-2-(methylthio)pyrimidine 97% · 4-Chloro-2-(Methylthio)py... · 2-methylthio-4-chloropyrimine · 6-Chloro-2-methylthiopyrimidine · 2-(Methylthio)-4-chloropyrimidine
Identifikatoren & physikalische Daten
| CAS No. | 49844-90-8 |
|---|---|
| Summenformel | C5H5ClN2S |
| Durchschnittliche Molmasse | 160,63 g/mol |
| Monoisotopische Masse | 159,98619684 g/mol |
| SMILES | CSc1nccc(Cl)n1 |
| InChIKey | DFOHHQRGDOQMKG-UHFFFAOYSA-N |
| PubChem CID | 97113 |
| EC No. | 256-500-6 |
| DTXSID | DTXSID60198114 |
| Lokaler Name | 4-Chlor-2-methylthiopyrimidin |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 51,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 91 |
| Schmelzpunkt | −2 °C(lit.) |
| Siedepunkt | 139-140 °C36 mm Hg(lit.) |
| Dichte | 1.381 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.6(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Aggregatzustand | liquid |
| pKa (Säurekonstante) | -0.56±0.20(Predicted) |
| Farbe | Colorless to Red to Green |
| Löslichkeit | Not miscible or difficult to mix in water. |
| BRN | 118042 |
| InChI | InChI=1S/C5H5ClN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3 |
| InChIKey | DFOHHQRGDOQMKG-UHFFFAOYSA-N |
| SMILES | C1(SC)=NC=CC(Cl)=N1 |
| CAS Datenbank | 49844-90-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (97.9%) |
| F | 10-13-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1760 8/PG 2 |
| Zollcode | 29335990 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Hygroscopic |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
It finds it application as a building block used in medicinal chemistry synthesis. 4-Chloro-2-methylthiopyrimidine is used in the total synthesis of the marine alkaloid variolin B1 and 2-hydroxy-4-pyrimidinecarboxylic acid. It is also used in the synthesis of 2,4-disubstituted pyrimidines, a novel class of KDR kinase inhibitors.