5(6H)-Quinolinone, 7,8-dihydro-

HCID 3016811

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Grundinformationen

CAS: 53400-41-2
Standard-SMILES: O=C1CCCc2ncccc21
InChIKey: YHHBKPWMEXGLKE-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Namen und Bezeichner

Bevorzugter Name: 5(6H)-Quinolinone, 7,8-dihydro-
IUPAC: 7,8-dihydro-6H-quinolin-5-one
Englischer Name: 5,6,7,8-Tetrahydroquinolinone-5
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

53400-41-27,8-Dihydro-5(6H)-quinolinone5(6H)-Quinolinone, 7,8-dihydro-DTXSID70201567RefChem:527546DTXCID001240587,8-Dihydroquinolin-5(6H)-one7,8-dihydro-6H-quinolin-5-one5,6,7,8-Tetrahydroquinolin-5-one5,6,7,8-Tetrahydroquinolinone-55,6,7,8-Tetrahydro-5-quinolinoneMFCD02181161

Weitere Namen anzeigen

7,8-dihydroquinolin-5(6H)-one hydrochloridein-5(6H)-on7,8-DihydroquinoL7,8-Dihydro-6H-isoquin-5-one7,8-dihydro-5(6H)-Quinoli...7,8-Dihydroquinolin-5(6H)-on

7,8-Dihydro-5(6H)-quinolone5-Oxo-5,6,7,8-tetrahydroquinoline4,5,6,7,8-tetrahydro-5-quinolinone7,8-dihydroquinoline-5(6H)-oneSCHEMBL936485orb3022765SCHEMBL1450285SCHEMBL1652032

Datenbank-Bezeichner

CAS: 53400-41-2
PubChem CID: 3016811
DTXSID: DTXSID70201567
ChEMBL: CHEMBL3586000
EC Number: 692-491-9
Nikkaji: J89.779E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 30 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Siedepunkt: 116 · 116-117 °C(Press: 6 Torr)
Dichte: 1.168 · 1.168±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 3.85 · 3.85±0.20(Predicted)
Aggregatzustand: liquid
Farbe: Yellow-brown
InChI: InChI=1S/C9H9NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h2-3,6H,1,4-5H2
InChIKey: YHHBKPWMEXGLKE-UHFFFAOYSA-N
SMILES: N1C2=C(C(=O)CCC2)C=CC=1

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 2933499090

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden7,8-Dihydro-5(6H)-quinolone is used as a reagent in the synthesis of pyridino N-alkylated nicotine analogs which can serve as nicotinic acetylcholine receptor antagonists. 7,8-Dihydro-5(6H)-quinolone is also used in the total synthesis of (±)-tangutorine, a novel indole alkaloid.