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

HCID 2774010CAS 269410-08-4

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Grundinformationen

Standard-SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIKey: TVOJIBGZFYMWDT-UHFFFAOYSA-N
Summenformel: C9H15BN2O2
Durchschnittliche Molmasse: 194,04 g/mol
Monoisotopische Masse: 194,12265812

Namen und Bezeichner

Bevorzugter Name: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Englischer Name: 4-Pyrazoleboronic acid pinacol ester
Summenformel: C9H15BN2O2
Molmasse: 194.04

Namen und Synonyme

269410-08-44-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID40378836RefChem:287754DTXCID40329863629-131-7Pyrazole-4-boronic acid pinacol ester4-Pyrazoleboronic acid pinacol ester1h-pyrazole-4-boronic acid pinacol ester4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleMFCD034530631h-pyrazole-4-boronic acid, pinacol ester

Weitere Namen anzeigen

4-Pyrazoleboronic acid pinaol esterBaricitinib-005Triazolam Impurity 6eboronic acid pinacoLCrizotinib Intermediates 4Pinacol Pyrazol-4-ylboronate

pyrazole-4-boronic acid, pinacol ester4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole4,4,5,5-Tetramethyl-2-(1H-pyrazol-4-yl)-1,3,2-dioxaborolane1H-Pyrazole, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-Baricitinib Impurity 32SCHEMBL98961(1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER4U3BSC724T

Datenbank-Bezeichner

CAS: 269410-08-4
PubChem CID: 2774010
DTXSID: DTXSID40378836
UNII: 4U3BSC724T
EC Number: 629-131-7
Nikkaji: J3.254.828H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 47,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 217

Physikochemische Eigenschaften

Schmelzpunkt: 142 · 142-146 °C (lit.)
Siedepunkt: 335.4 · 335.4±15.0 °C(Predicted)
Dichte: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO, Ethyl Acetate, Methanol
pka: 13.36 · 13.36±0.50(Predicted)
Aggregatzustand: Powder
Farbe: Off-white to tan
Wasserlöslichkeit: insoluble
InChI: InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1-4H3,(H,11,12)
InChIKey: TVOJIBGZFYMWDT-UHFFFAOYSA-N
SMILES: N1C=C(B2OC(C)(C)C(C)(C)O2)C=N1
CAS Datenbank: 269410 · 269410-08-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (98.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)

Sicherheitsdaten

wgk: 3
tsca: No
hs_code: 29331990
risk_code: 36/37/38
hazard_code: Xi,F
hazard_note: Irritant/Flammable
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Pyrazoleboronic Acid Pinacol Ester is used in the preparation of Rho kinase (ROCK) inhibitors as wella s other biologically active compounds.