Pyrimidine-5-boronic acid, pinacol ester

HCID 4192667CAS 321724-19-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC1(C)OB(c2cncnc2)OC1(C)C
InChIKey: WSRGGSAGSUEJKQ-UHFFFAOYSA-N
Summenformel: C10H15BN2O2
Durchschnittliche Molmasse: 206,05 g/mol
Monoisotopische Masse: 206,1226579

Namen und Bezeichner

Bevorzugter Name: Pyrimidine-5-boronic acid, pinacol ester
IUPAC: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
Englischer Name: Pyrimidine-5-boronic acid pinacol ester
Summenformel: C10H15BN2O2
Molmasse: 206.05

Namen und Synonyme

Pyrimidine-5-boronic acid, pinacol esterRefChem:870952688-280-6321724-19-05-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidinePyrimidine-5-boronic acid pinacol esterPinacol ester pyrimidinyl-5-boronic acid5-Pyrimidineboronic acid pinacol ester5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidineMFCD05155223PYRIMIDYL-5-BORONIC ACID PINACOL ESTERPYRIMIDINE, 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-

Weitere Namen anzeigen

AKOS BRN-1136PYRIMIDINE-5-BORONIC ACID PINACOLATE5-Pyrimidylboronic Acid Pinacol EsterPyrimidine-5-borate frequency which ester

C10H15BN2O2Pyrimidyl-5-boronic acid pinacolateSCHEMBL476906AKOS004115215PB26151SY004449PYRIMIDIN-5-YLBORONIC ACID PINACOL ESTER2-(Pyrimidin-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Datenbank-Bezeichner

CAS: 321724-19-0
PubChem CID: 4192667
DTXSID: DTXSID20400624
EC Number: 688-280-6
Nikkaji: J3.349.812H

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 44,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 224

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-66°C
Siedepunkt: 308.9 · 308.9±15.0 °C(Predicted)
Dichte: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: 1.63 · 1.63±0.10(Predicted)
Farbe: White to Orange to Green
CAS Datenbank: 321724 · 321724-19-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (80%)

Sicherheitsdaten

hs_code: 2933599590
hazard_code: Xi
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

VerwendenPyrimidine-5-boronic acid pinacol ester is used in the preparation of indole derivatives as selective inhibitors of all three members of the Pim kinase family. It is also used to prepare inhibitors of TGF-β1 and activin A signalling.