7-(4-bromobutoxy)-3,4-dihydro-2(1H)-quinolinone

HCID 10542064

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Grundinformationen

CAS: 129722-34-5
Standard-SMILES: O=C1CCc2ccc(OCCCCBr)cc2N1
InChIKey: URHLNHVYMNBPEO-UHFFFAOYSA-N
Summenformel: C13H16BrNO2
Durchschnittliche Molmasse: 298,18 g/mol
Monoisotopische Masse: 297,03644085

Namen und Bezeichner

Bevorzugter Name: 7-(4-bromobutoxy)-3,4-dihydro-2(1H)-quinolinone
IUPAC: 7-(4-bromobutoxy)-3,4-dihydro-1H-quinolin-2-one
Englischer Name: 3,4-Dihydro-7-(4-bromobutoxy)-2(1H)-quinolinone
Summenformel: C13H16BrNO2
Molmasse: 298.18

Namen und Synonyme

129722-34-57-(4-Bromobutoxy)-3,4-dihydro-2(1H)-quinolinoneRefChem:545124603-356-07-(4-bromobutoxy)-3,4-dihydroquinolin-2(1H)-one3,4-Dihydro-7-(4-bromobutoxy)-2(1H)-quinolinone7-(4-Bromo-butoxy)-3,4-dihydro-1H-quinolin-2-one7-(4-bromobutoxy)-3,4-dihydro-1H-quinolin-2-one7-(4-bromobutoxy)-3,4-dihydro-2-quinolinone2(1H)-Quinolinone, 7-(4-bromobutoxy)-3,4-dihydro-7-(4-bromobutoxy)-3,4-dihydroquinolin-2-oneMFCD06658540

Weitere Namen anzeigen

Aripiprazole Bromobutoxyquinoline Impurity7-(4-Bromobutoxy)-2(1h)-3,4-DihydroquinolinoneCL041Aripiprazol IntermediateAripiprazole Impurity iAripiprazole impurities17757-(4-bromobutoxy)-3,4-dihydro-7-(4-BROMOBUTOXY)-3 4-DIHYDROCARBOSTYRYL

Aripiprazole Bromo Impurity7-(4-Bromobutoxy)-3,4-DihydroquinolinoneSB326727-(4bromobutoxy)-3,4-dihydrocarbostyrilSY0235857-(4-bromobutoxy)-3,4-dihydrocarbostyrilF2135-0630(1H)-7-(4'-BROMOBUTOXY)-3,4-DIHYDRO-2-QUINOLINONE

Datenbank-Bezeichner

CAS: 129722-34-5
PubChem CID: 10542064
DTXSID: DTXSID00441550
UNII: 4SR329TWJ9
EC Number: 603-356-0
Nikkaji: J2.556.704H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 260

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-111°C
Siedepunkt: 463.4 · 463.4±45.0 °C(Predicted)
Dichte: 1.383 · 1.383±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 14.41 · 14.41±0.20(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Almost white
Stabilität: Hygroscopic
InChI: InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)
InChIKey: URHLNHVYMNBPEO-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(OCCCCBr)=C2)CCC1=O
CAS Datenbank: 129722 · 129722-34-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.