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

HCID 2758656

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 832114-00-8
Standard-SMILES: Cc1noc(C)c1B1OC(C)(C)C(C)(C)O1
InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N
Summenformel: C11H18BNO3
Durchschnittliche Molmasse: 223,08 g/mol
Monoisotopische Masse: 223,13797384

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethylisoxazole-4-boronic acid pinacol ester
IUPAC: 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
Englischer Name: 3,5-Dimethylisoxazole-4-boronic acid pinacol ester
Summenformel: C11H18BNO3
Molmasse: 223.08

Namen und Synonyme

3,5-Dimethylisoxazole-4-boronic acid pinacol ester3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazoleRefChem:487036675-095-0832114-00-8MFCD058639103,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole3,5-Dimethylisoxazole-4-boronic acid, pinacol esterSCHEMBL174783orb2940089

Weitere Namen anzeigen

Talazoparib Impurity 1-4-(4,4,5,5-tetramethyL3,5-Dimethylisoxazole-4-b...3,5-DIMETHYL-4-(4,4,5,5-TETRAMETHY3,5-DIMETHYLISOXAZOLEBORONIC ACID PINACOL ESTER5-DIMETHYLISOXAZOLE-4-BORONIC ACID PINACOL ESTER3,5-Dimethyl-4-isoxazoleboronic Acid Pinacol Ester3,5-DIMETHYL-ISOXAZOLE-4-BORONIC ACID PINACOL ESTER

DTXSID80374433CVLHETBAROWASE-UHFFFAOYSA-N(3,5-DIMETHYLISOXAZOL-4-YL)BORONIC ACID PINACOL ESTERCS-D1108SBB071324TYD-00490AKOS015907286PB15817

Datenbank-Bezeichner

CAS: 832114-00-8
PubChem CID: 2758656
DTXSID: DTXSID80374433
EC Number: 675-095-0
Nikkaji: J2.942.169B

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 44,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 16
Formalladung: 0
Komplexität: 266

Physikochemische Eigenschaften

Schmelzpunkt: 95 · 95-99 °C(lit.)
Siedepunkt: 324.7 · 324.7±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
pka: -1.5 · -1.50±0.28(Predicted)
Aggregatzustand: Solid
Farbe: White to pale brown
InChI: InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N
SMILES: O1C(C)=C(B2OC(C)(C)C(C)(C)O2)C(C)=N1
CAS Datenbank: 832114 · 832114-00-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.