CAS 56826-69-8 6,7-Dihydro-5H-quinoline-8-one (HCID 11744777)

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Grundinformationen

CAS: 56826-69-8
Standard-SMILES: O=C1CCCc2cccnc21
InChIKey: JIAKIQWNYAZUJD-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Namen und Bezeichner

Bevorzugter Name: 6,7-Dihydro-5H-quinoline-8-one
IUPAC: 6,7-dihydro-5H-quinolin-8-one
Englischer Name: 6,7-Dihydro-5H-quinolin-8-one
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

6,7-dihydro-5H-quinoline-8-oneRefChem:538664676-226-456826-69-86,7-dihydro-5H-quinolin-8-one6,7-dihydroquinolin-8(5h)-one5,6,7,8-TETRAHYDROQUINOLIN-8-ONEMFCD038399166,7-dihydro-8(5H)-quinolinone5,6,7,8-Tetrahydro-8-quinolinone8-oxo-5,6,7,8-tetrahydroquinoline8(5h)-quinolinone, 6,7-dihydro-

Weitere Namen anzeigen

in-8-oneAKOS BB-87096,7-Dihydro-5H-quinoL6,7-dihydro-1H-quinolin-8-one

6,7-dihydroquinoline-8(5H)-one8-Aza-1-tetraloneSCHEMBL728503orb16933726,7-dihydro-8(5H)quinolinoneCHEMBL3585997SCHEMBL2941246467-Dihydro-5H-quinoline-8-one

Datenbank-Bezeichner

CAS: 56826-69-8
PubChem CID: 11744777
DTXSID: DTXSID90471583
ChEMBL: CHEMBL3585997
UNII: 95B8Y89A9V
EC Number: 676-226-4
Nikkaji: J532.506D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 30 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-98 °C(Solv: isopropyl ether (108-20-3))
Siedepunkt: 140 °C · 140 °C(Press: 0.1 Torr)
Dichte: 1.168 · 1.168±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml,PBS (pH 7.2): 10 mg/ml
Aggregatzustand: A crystalline solid
pka: 3.46 · 3.46±0.20(Predicted)
InChI: InChI=1S/C9H9NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h2,4,6H,1,3,5H2
InChIKey: JIAKIQWNYAZUJD-UHFFFAOYSA-N
SMILES: N1C2=C(CCCC2=O)C=CC=1
CAS Datenbank: 56826 · 56826-69-8(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 3 reports by companies from 3 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

Beschreibung6,7-Dihydro-5H-quinolin-8-one is a synthetic intermediate. It has been used in the synthesis of tetrahydropyridoazepinones and thiosemicarbazones with anticancer activity.