HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 16217713Erstellt: 26. Oktober 2026
3,5-Dimethylpyrazole-4-boronic acid, pinacol ester
3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE · 3,5-dimethylpyrazole-4-boronic · 3,5-Dimethyl-4-pyrazoleboronic acid · 3,5-Dimethyl-pyrazole-4-boronic acid · 5-DIMETHYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER · 3,5-Dimethylpyrazole-4-boronic acid picol ester · 3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester · 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester
https://huagongshe.com/de/chemical/16217713
Identifikatoren & physikalische Daten
| CAS No. | 857530-80-4 |
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| Summenformel | C11H19BN2O2 |
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| Durchschnittliche Molmasse | 222,09 g/mol |
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| Monoisotopische Masse | 222,15395825 g/mol |
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| SMILES | Cc1n[nH]c(C)c1B1OC(C)(C)C(C)(C)O1 |
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| InChIKey | GNUDAJTUCJEBEI-UHFFFAOYSA-N |
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| PubChem CID | 16217713 |
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| EC No. | 695-017-9 |
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| DTXSID | DTXSID80584510 |
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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 47,1 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 267 |
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| Schmelzpunkt | 163-168 °C (lit.) |
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| Siedepunkt | 364.5±42.0 °C(Predicted) |
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| Dichte | 1.05±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
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| Aggregatzustand | solid |
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| pKa (Säurekonstante) | 14.48±0.50(Predicted) |
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| Farbe | White to off-white |
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| InChI | InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14) |
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| InChIKey | GNUDAJTUCJEBEI-UHFFFAOYSA-N |
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| SMILES | N1C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (50%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 29310099 |
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| R-Sätze (R) | 36/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26 |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
3,5-Dimethylpyrazole-4-boronic acid pinacol ester can be used:To synthesize 9H-pyrimido[4,5-b]indole and aryl-benzimidazole based BET bromodomain and extra terminal (BET) protein inhibitors.To prepare naphthalimide based photo-exchangeable photochromic fluorescent molecules.As a reactant to develop DNA-encoded chemical libraries by palladium-catalyzed Suzuki coupling reaction with DNA-linked aryl halides.
