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

HCID 46736798CAS 1029716-44-6

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Grundinformationen

Standard-SMILES: CCOC(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIKey: IZKVGEWCELXYRI-UHFFFAOYSA-N
Summenformel: C13H23BN2O3
Durchschnittliche Molmasse: 266,15 g/mol
Monoisotopische Masse: 266,180173

Namen und Bezeichner

Bevorzugter Name: 1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Englischer Name: 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Summenformel: C13H23BN2O3
Molmasse: 266.14

Namen und Synonyme

1029716-44-61-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID30673882RefChem:222473DTXCID706246311-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-(1-Ethoxyethyl)-1H-pyrazole-4-boronic acid pinacol esterMFCD118577531-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole(1-(1-ETHOXYETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER1H-Pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;

Weitere Namen anzeigen

(1-(1-ethoxyethyl)-1H-pyrazol-4-yl)boronic acid1-(1-Ethoxyethyl)pyrazole-4-boronic Acid Pinacol EsterBaricitinib-002-yl)-1H-pyrazole1-(1-Ethoxyethyl)Lucitinib Impurity 9Baritinib impurity 10

SCHEMBL872483IZKVGEWCELXYRI-UHFFFAOYSA-NB3622LE5H91-(1-ethoxyethyl)-4-(tetramethyCS-M1565AKOS015838747SB12197AC-30031

Datenbank-Bezeichner

CAS: 1029716-44-6
PubChem CID: 46736798
DTXSID: DTXSID30673882
UNII: B3622LE5H9
EC Number: 689-230-6
Nikkaji: J2.740.095G

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 45,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 19
Formalladung: 0
Komplexität: 309

Physikochemische Eigenschaften

Siedepunkt: 353.3 · 353.3±22.0 °C(Predicted)
Dichte: 1.06 · 1.06
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 1.55 · 1.55±0.10(Predicted)
Aggregatzustand: solid
Farbe: White
InChI: InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
InChIKey: IZKVGEWCELXYRI-UHFFFAOYSA-N
SMILES: N1(C(OCC)C)C=C(B2OC(C)(C)C(C)(C)O2)C=N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 12.5% (1 of 8) of reports.

Danger

H228 (12.5%): Flammable solid [Danger Flammable solids]

P210, P235, P240, P241, 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, P370+P378, P403+P233, P405, P407, P410, P413, P420, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 19-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19830

Hazard Classes and CategoriesFlam. Sol. 2 (12.5%)

Sicherheitsdaten

wgk: 3
hs_code: 2933199090
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is an important pharmaceutical intermediate of Baricitinib.