3,5-Dimethylpyrazole-4-boronic acid, pinacol ester

HCID 16217713

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Grundinformationen

CAS: 857530-80-4
Standard-SMILES: Cc1n[nH]c(C)c1B1OC(C)(C)C(C)(C)O1
InChIKey: GNUDAJTUCJEBEI-UHFFFAOYSA-N
Summenformel: C11H19BN2O2
Durchschnittliche Molmasse: 222,09 g/mol
Monoisotopische Masse: 222,15395825

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester
IUPAC: 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Englischer Name: 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester
Summenformel: C11H19BN2O2
Molmasse: 222.09

Namen und Synonyme

3,5-DIMETHYLPYRAZOLE-4-BORONIC ACID, PINACOL ESTERRefChem:487048695-017-9857530-80-43,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole3,5-Dimethylpyrazole-4-boronic acid pinacol esterMFCD056638523,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID805845103,5-dimethyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazoleEN300-2088333,5-DIMETHYLPYRAZOLE-4-BORONIC ACID,PINACOL ESTER

Weitere Namen anzeigen

3,5-dimethylpyrazole-4-boronic3,5-Dimethyl-4-pyrazoleboronic acid3,5-Dimethyl-pyrazole-4-boronic acid5-DIMETHYLPYRAZOLE-4-BORONIC ACID PINACOL ESTER3,5-Dimethylpyrazole-4-boronic acid picol ester3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester3,5-Dimethylpyrazole-4-boronic acid pinacol ester,97%3,5-DiMethylpyrazole-4-boronic acid pinacol ester 97%

SCHEMBL113781(3,5-DIMETHYL-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTERSBB096250AKOS015894402AB21953CS-W004017GS-6625NCGC00662926-01

Datenbank-Bezeichner

CAS: 857530-80-4
PubChem CID: 16217713
DTXSID: DTXSID80584510
EC Number: 695-017-9

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 47,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 267

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-168 °C (lit.)
Siedepunkt: 364.5 · 364.5±42.0 °C(Predicted)
Dichte: 1.05 · 1.05±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 14.48 · 14.48±0.50(Predicted)
Farbe: White to off-white
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)
InChIKey: GNUDAJTUCJEBEI-UHFFFAOYSA-N
SMILES: N1C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29310099
risk_code: 36/38
hazard_code: Xi
safety_code: 26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,5-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.