Isoquinoline-4-boronic acid

HCID 3761204CAS 192182-56-2

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Grundinformationen

Standard-SMILES: OB(O)c1cncc2ccccc12
InChIKey: GDTOUTKTCGPAGY-UHFFFAOYSA-N
Summenformel: C9H8BNO2
Durchschnittliche Molmasse: 172,98 g/mol
Monoisotopische Masse: 173,0648089

Namen und Bezeichner

Bevorzugter Name: Isoquinoline-4-boronic acid
IUPAC: isoquinolin-4-ylboronic acid
Englischer Name: 4-Isoquinolineboronic acid
Summenformel: C9H8BNO2
Molmasse: 172.98

Namen und Synonyme

Isoquinoline-4-boronic acid192182-56-2DTXSID60396057RefChem:350071DTXCID60346916625-513-2695-018-44-Isoquinolineboronic acidIsoquinolin-4-ylboronic Acid(isoquinolin-4-yl)boronic acidMFCD03412093Boronic acid, B-4-isoquinolinyl-

Weitere Namen anzeigen

4-IQBAAKOS BRN-0458AKOS BRN-0121CAS:192182-56-2RARECHEM AK VD 0026RARECHEM AK VD 0025CHEMBRDG-BB 40028494-Boronoisoquinoline4-Isoquinolineboronicaci

4-ISOQUINOLINYLBORONIC ACIDBoronic acid, 4-isoquinolinyl-Isoquinoline-4-boronicacid4-Isoquinolineboronicacid4-Isoquinolinylboroni acid4-isoquinoline boronic acidSCHEMBL112184SCHEMBL29694473

Datenbank-Bezeichner

CAS: 192182-56-2
PubChem CID: 3761204
DTXSID: DTXSID60396057
EC Number: 625-513-2、695-018-4
Nikkaji: J3.242.812F

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: 178 °C · 178°C
Siedepunkt: 419.1 · 419.1±37.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.61 · 4.61±0.30(Predicted)
Aggregatzustand: solid
Farbe: White to off-white
InChI: 1S/C9H8BNO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6,12-13H
InChIKey: GDTOUTKTCGPAGY-UHFFFAOYSA-N
SMILES: OB(O)c1cncc2ccccc12
CAS Datenbank: 192182 · 192182-56-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Hazard Classes and Categories · 2 Einträge

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for:Preparation of selective steroid-11β-hydroxylase (CYP11B1) inhibitors for treatment of cortisol dependent diseasesPreparation of tetrabutylammonium trifluoroboratesPreparation of heteroaryl substituted tetrahydropyrroloijquinolinone derivatives as aldosterone synthase inhibitorsSynthesis of aminoarylpyridazines as selective CB2 agonists for treatment of inflammatory painPreparation of acyl substituted indoles via palladium-catalyzed domino coupling/carbonylation/Suzuki coupling of dibromoethenylanilinesSynthesis of antagonists of bacterial quorum sensingPreparation of potassium heteroaryl trifluoroborates from boronic acids and their use as coupling partners with various aryl and heteroaryl halides in Suzuki-Miyaura cross-coupling reactions