HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Iod-1H-pyrazol
4-IODO-1H-PYRAZOLE · 4 - iodine pyrazole · 4-iodopyrazol · 4-IODOPYRAZOLE · 4-Lodophrazole · 4-LODO PYRAZOLE · 4-iodopyrazole 4- · 4-Iodopyrazole>4-IODOPYRAZOLE 99%
Identifikatoren & physikalische Daten
| CAS No. | 3469-69-0 |
|---|---|
| Summenformel | C3H3IN2 |
| Durchschnittliche Molmasse | 193,97 g/mol |
| Monoisotopische Masse | 193,9340961 g/mol |
| SMILES | Ic1cn[nH]c1 |
| InChIKey | LLNQWPTUJJYTTE-UHFFFAOYSA-N |
| PubChem CID | 77022 |
| ChEMBL | CHEMBL1235546 |
| ChEBI | CHEBI:45260 |
| EC No. | 222-434-1 |
| DTXSID | DTXSID30188244 |
| Lokaler Name | 4-Iod-1H-pyrazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 28,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 48,1 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 1.7 |
| Schmelzpunkt | 108-110 °C108-110 °C (lit.) |
| Siedepunkt | 291.9±13.0 °C(Predicted) |
| Dichte | 2.335±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 12.99±0.50(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to off-white |
| Löslichkeit | Soluble in water. |
| InChI | InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6) |
| InChIKey | LLNQWPTUJJYTTE-UHFFFAOYSA-N |
| SMILES | N1C=C(I)C=N1 |
| CAS Datenbank | 3469-69-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (91.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (91.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29331990 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Iodopyrazole is used in the synthesis of (pyrazolyl)oxobenzocycloheptapyridinyl acetamides that act as inhibitors of c-Met.