7-(4-Chlorobutoxy)-1,2,3,4-tetrahydroquinolin-2-one

HCID 10467467

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Grundinformationen

CAS: 120004-79-7
Standard-SMILES: O=C1CCc2ccc(OCCCCCl)cc2N1
InChIKey: SRMLSNBGMDJSJH-UHFFFAOYSA-N
Summenformel: C13H16ClNO2
Durchschnittliche Molmasse: 253,72 g/mol
Monoisotopische Masse: 253,08695643

Namen und Bezeichner

Bevorzugter Name: 7-(4-Chlorobutoxy)-1,2,3,4-tetrahydroquinolin-2-one
IUPAC: 7-(4-chlorobutoxy)-3,4-dihydro-1H-quinolin-2-one
Englischer Name: 3,4-Dihydro-7-(4-chlorobutoxy)-2(1H)-quinolinone
Summenformel: C13H16ClNO2
Molmasse: 253.72

Namen und Synonyme

7-(4-chlorobutoxy)-3,4-dihydro-2(1H)-quinolinone7-(4-chlorobutoxy)-1,2,3,4-tetrahydroquinolin-2-oneRefChem:545136601-645-6120004-79-77-(4-Chlorobutoxy)-3,4-dihydroquinolin-2(1H)-one3,4-dihydro-7-(4-chlorobutoxy)-2(1h)-quinolinone7-(4-chlorobutoxy)-3,4-dihydro-1H-quinolin-2-one2(1H)-Quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-MFCD07787529AC-8059AS-68439

Weitere Namen anzeigen

7-(4-chlorobutoxy)-3Aripiprazole Impurity 1Aripiprazole impurity 8Aripiprazole Impurity HChlorobutoxyquinolinone4dihydroquinolin-2(1H)-oneAripiprazole impurities1783Aripiprazole Chloro impurityChlorobutoxy Dihydroquinolinone

SY123484Aripiprazole Chlorobutoxyquinoline Impurity (Usp)7-(4-Chloro-butoxy)-3,4-dihydroquinolin-2(2H)-one7-(4-Chlorobutoxy)-3,4-dihydro-2(1H)-quinolinone; 7-(4-Chlorobutoxy)-3,4-dihydrocarbostyril7-(4-Chlorobutoxy)-3,4-dihydro C2(1H)-quinolinone7-(4-Chlorobutoxy)Aripiprazole Impurity EN46D6QRE5G

Datenbank-Bezeichner

CAS: 120004-79-7
PubChem CID: 10467467
DTXSID: DTXSID70440419
UNII: N46D6QRE5G
EC Number: 601-645-6
Nikkaji: J961.890B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
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: 100 · 100-102 °C(Solv: ethanol (64-17-5))
Siedepunkt: 448.9 · 448.9±45.0 °C(Predicted)
Dichte: 1.187 · 1.187±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 14.41 · 14.41±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Light Beige
Stabilität: Hygroscopic
Major Application: pharmaceutical small molecule
CAS Datenbank: 120004 · 120004-79-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3,4-Dihydro-7-(4-chlorobutoxy)-2(1H)-quinolinone is used in the synthesis of aripiprazole, an antipsychotic oral drug used in the treatment of Schizophrenia.