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

HCID 10848590

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Grundinformationen

CAS: 171364-85-5
Standard-SMILES: CC1(C)OB(c2cnc3ccccc3c2)OC1(C)C
InChIKey: ARRJAONCYUAPJR-UHFFFAOYSA-N
Summenformel: C15H18BNO2
Durchschnittliche Molmasse: 255,12 g/mol
Monoisotopische Masse: 255,14305922

Namen und Bezeichner

Bevorzugter Name: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
IUPAC: 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
Englischer Name: Quinoline-3-boronic acid pinacolate
Summenformel: C15H18BNO2
Molmasse: 255.12

Namen und Synonyme

171364-85-53-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinolineDTXSID00445795RefChem:274279DTXCID40396616626-347-3Quinoline-3-boronic acid pinacol ester3-Quinolineboronic acid pinacol esterQuinoline-3-boronic acid pinacolateMFCD05155218Quinoline-3-boronic acid, pinacol ester3-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

Weitere Namen anzeigen

Triamcinolone Acetonide Impurity 11quinoline-boronic acid pinacol ester3-Quinolineboronic acid pinacol ester 95%3-QUINOLINEBORONIC ACID PINACOL ESTER, 97%3-Quinolineboronic acid pinacol ester+E144:I1444,4,5,5-Tetramethyl-2-(3-quinolyl)-1,3,2-dioxaborolane

3-Quinolineboronic acid pinacol ester, 95%QUINOLIN-3-YLBORONIC ACID PINACOL ESTERQUINOLINE, 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-AM86067AKOS BRN-1143SCHEMBL1674173-quinoline-boronic acid pinacol esterAKOS004114766

Datenbank-Bezeichner

CAS: 171364-85-5
PubChem CID: 10848590
DTXSID: DTXSID00445795
EC Number: 626-347-3
Nikkaji: J1.768.873A

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 31,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 19
Formalladung: 0
Komplexität: 329

Physikochemische Eigenschaften

Schmelzpunkt: 56 · 56-60 °C(lit.)
Siedepunkt: 386.5 · 386.5±15.0 °C(Predicted)
Dichte: 1.1 · 1.10±0.1 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Powder or Solid
pka: 5.12 · 5.12±0.12(Predicted)
Farbe: White to pale brown
InChI: 1S/C15H18BNO2/c1-14(2)15(3,4)19-16(18-14)12-9-11-7-5-6-8-13(11)17-10-12/h5-10H,1-4H3
InChIKey: ARRJAONCYUAPJR-UHFFFAOYSA-N
SMILES: CC1(C)OB(OC1(C)C)c2cnc3ccccc3c2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933499090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Quinolineboronic Acid Pinacol Ester is used as a reagent in the synthesis of 11-(pyridinylphenyl)steroids which is a novel class of mixed progesterone agonists / antagonists.