Quinoline-3-boronic acid

HCID 2734663CAS 191162-39-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: OB(O)c1cnc2ccccc2c1
InChIKey: YGDICLRMNDWZAK-UHFFFAOYSA-N
Summenformel: C9H8BNO2
Durchschnittliche Molmasse: 172,98 g/mol
Monoisotopische Masse: 173,0648089

Namen und Bezeichner

Bevorzugter Name: Quinoline-3-boronic acid
IUPAC: quinolin-3-ylboronic acid
Englischer Name: 3-Quinolineboronic acid
Summenformel: C9H8BNO2
Molmasse: 172.98

Namen und Synonyme

Quinoline-3-boronic AcidRefChem:872031640-162-53-quinolineboronic acid191162-39-7Quinolin-3-ylboronic Acid3-quinolinylboronic acid3-quinolylboronic acid(quinolin-3-yl)boronic acidMFCD02183527Boronic acid, B-3-quinolinyl-Boronic acid, 3-quinolinyl-

Weitere Namen anzeigen

AKOS BRN-0151CAS:191162-39-73-Boronoquinoline3-QuinolineboronicCHEMBRDG-BB 4003837RARECHEM AK VD 00233-Quinolineboronica3-QUINOLINYLBORONI ACID

3-Quinoline boronic acid3-QuinolineboronicAcidquinolin-3-boronic acidquinolin-3-yl-boronic acidquinoline-3-yl boronic acidSCHEMBL20226orb3022683CHEMBL3236629

Datenbank-Bezeichner

CAS: 191162-39-7
PubChem CID: 2734663
DTXSID: DTXSID60370433
ChEMBL: CHEMBL3236629
EC Number: 640-162-5
Nikkaji: J1.751.727I

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 177

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-155°C
Siedepunkt: 400.3 · 400.3±37.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 4.61 · 4.61±0.30(Predicted)
Farbe: Light pink or orange to light brown
BRN: 8764547 · 8764547
InChI: InChI=1S/C9H8BNO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12-13H
InChIKey: YGDICLRMNDWZAK-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C=C(B(O)O)C=1
CAS Datenbank: 191162 · 191162-39-7(CAS DataBase Reference)

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 50 reports by companies from 9 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: 29334900
risk_code: 36/37/38-22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37/39-26-22-37-36
hazard_class: IRRITANT, KEEP COLD
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Quinolineboronic acid can be used as a reactant for: Preparation of P1-substituted symmetry-based human immunodeficiency virus protease inhibitors with antiviral activity against drug-resistant viruses Preparation of heterobiaryls via Suzuki-Miyaura cross-coupling with heteroaryl halides in co