HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
5-Amino-1-phenyl-1H-pyrazol-4-carbonitril
5-AMINO-1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE · MB-3670 · AKOS B018556 · AKOS UB-20252 · BUTTPARK 51\09-65 · AKOS BBS-00000722 · TIMTEC-BB SBB005515 · ART-CHEM-BB B018556
Identifikatoren & physikalische Daten
| CAS No. | 5334-43-0 |
|---|---|
| Summenformel | C10H8N4 |
| Durchschnittliche Molmasse | 184,2 g/mol |
| Monoisotopische Masse | 184,07489626 g/mol |
| SMILES | N#Cc1cnn(-c2ccccc2)c1N |
| InChIKey | MAKQREKUUHPPIS-UHFFFAOYSA-N |
| PubChem CID | 79256 |
| ChEMBL | CHEMBL1489423 |
| ChEBI | CHEBI:183670 |
| EC No. | 226-253-9 |
| DTXSID | DTXSID20201491 |
| Lokaler Name | 5-Amino-1-phenyl-1H-pyrazol-4-carbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 67,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 238 |
| Schmelzpunkt | 132-137 °C (lit.) |
| Siedepunkt | 402.0±30.0 °C(Predicted) |
| Dichte | 1.26±0.1 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | -1.12±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Pale Yellow to Dark Yellow |
| BRN | 161503 |
| Stabilität | Stable |
| InChI | 1S/C10H8N4/c11-6-8-7-13-14(10(8)12)9-4-2-1-3-5-9/h1-5,7H,12H2 |
| InChIKey | MAKQREKUUHPPIS-UHFFFAOYSA-N |
| SMILES | Nc1c(cnn1-c2ccccc2)C#N |
| CAS Datenbank | 5334-43-0(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Amino-4-cyano-1-phenyl pyrazole(5334-43-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29331990 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Shown to have chemiluminescence activity, antifilarial activity and to possess adenosine receptor affinity.