HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-chloro-1-methyl-1H-pyrazolo(3,4-d)pyrimidine
AKOS BBS-00002108 · BUTTPARK 75\18-20 · 4-CHLORO-1-METHYLPYRAZOLO[3,4-D]PYRIMIDINE · 4-Chloro-1-methyl-1H-pyrazol[3,4-d]pyrimidine · 4-CHLORO-1-METHYL-1H-PYRAZOLO[3,4-D]PYRIMIDINE · 1-Methyl-4-chloro-1H-pyrazolo[3,4-d]pyrimidine · 1H-Pyrazolo[3,4-d]pyrimidine, 4-chloro-1-methyl-
Identifikatoren & physikalische Daten
| CAS No. | 23000-43-3 |
|---|---|
| Summenformel | C6H5ClN4 |
| Durchschnittliche Molmasse | 168,58 g/mol |
| Monoisotopische Masse | 168,0202739 g/mol |
| SMILES | Cn1ncc2c(Cl)ncnc21 |
| InChIKey | AVFLNALVPBLGEV-UHFFFAOYSA-N |
| PubChem CID | 219751 |
| ChEMBL | CHEMBL375123 |
| EC No. | 664-138-9 |
| DTXSID | DTXSID40277274 |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 154 |
| Schmelzpunkt | 102-104 |
| Siedepunkt | 294.6±20.0 °C(Predicted) |
| Dichte | 1.59±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| pKa (Säurekonstante) | 1.46±0.10(Predicted) |
| InChI | InChI=1S/C6H5ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3 |
| InChIKey | AVFLNALVPBLGEV-UHFFFAOYSA-N |
| SMILES | C1=NC(Cl)=C2C=NN(C)C2=N1 |
| CAS Datenbank | 23000-43-3 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (97.5%) |
| Zollcode | 2933998090 |
| hazard_note | Harmful |
Anwendungen & Verwendung
Verwenden
4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine is a chlorine-substituted organic compound. It is a crucial compound that could be used as a pharmaceutical intermediate in pharmaceutical synthesis and scientific research.