1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

HCID 2760077CAS 1020174-04-2

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Grundinformationen

Standard-SMILES: Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1
InChIKey: BJMSXWLXFYZHIU-UHFFFAOYSA-N
Summenformel: C10H17BN2O2
Durchschnittliche Molmasse: 208,07 g/mol
Monoisotopische Masse: 208,13830818

Namen und Bezeichner

Bevorzugter Name: 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Englischer Name: 1-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Summenformel: C10H17BN2O2
Molmasse: 208.07

Namen und Synonyme

1020174-04-21-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID90375012RefChem:231720DTXCID70326042810-326-2MFCD041140001-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1H-Pyrazole, 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-METHYL-1H-PYRAZOLE-3-BORONIC ACID PINACOL ESTER1-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

Weitere Namen anzeigen

1-Methylpyrazol-3-yl-boronic acid pinacol ester1-Methylpyrazol-3-yl-4,4,5,5-tetraMethyl-[1,3,2]dioxaborolane1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-...1-Methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - [M16052]

BJMSXWLXFYZHIU-UHFFFAOYSA-N1-Methylpyrazole-3-boronic Acid Pinacol EsterSCHEMBL39150CHEMBL5019472(1-METHYL-1H-PYRAZOL-3-YL)BORONIC ACID PINACOL ESTERSBB051489STL412447AKOS015921077

Datenbank-Bezeichner

CAS: 1020174-04-2
PubChem CID: 2760077
DTXSID: DTXSID90375012
ChEMBL: CHEMBL5019472
EC Number: 810-326-2

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 36,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 242

Physikochemische Eigenschaften

Siedepunkt: 308.3 · 308.3±15.0 °C(Predicted)
Dichte: 1.05 · 1.05
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 2.23 · 2.23±0.10(Predicted)
InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8/h6-7H,1-5H3
InChIKey: BJMSXWLXFYZHIU-UHFFFAOYSA-N
SMILES: N1(C)C=CC(B2OC(C)(C)C(C)(C)O2)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 20 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 29349990

Chemie und Industrie

Anwendungen

Verwenden1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is patented as a reagent to synthesize quinoxaline derivatives or heterocyclylamine derivatives as PI3 kinase inhibitors.