Dehydroaripiprazole

HCID 10114519

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Grundinformationen

CAS: 129722-25-4
Standard-SMILES: O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
Summenformel: C23H25Cl2N3O2
Durchschnittliche Molmasse: 446,4 g/mol
Monoisotopische Masse: 445,1323824

Überblick

metabolite of aripiprazole; structure in first source

Namen und Bezeichner

Bevorzugter Name: Dehydroaripiprazole
IUPAC: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
Englischer Name: Dehydro aripiprazole
Summenformel: C23H25Cl2N3O2
Molmasse: 446.37

Namen und Synonyme

Dehydroaripiprazole129722-25-47-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)quinolin-2(1H)-oneDehydro-aripiprazoleDM-14857OPC-148572S514OZH3B2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-7-[4-[4-(2,3-DICHLOROPHENYL)-1-PIPERAZINYL]BUTOXY]-2(1H)-QUINOLINONEDTXSID701562257-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-2(1H)-quinolinone2(1H)-Quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-

Weitere Namen anzeigen

Aripiprazole Related CoMpound GAripiprazole (IMP G)Aripiprazole USP RC GAripiprazole impurities17797-(4-(4-(2,3-Dichlorophenyl)Dehydro aripiprazole solution

7-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2(1H)-one7-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy}quinolin-2(1H)-oneRefChem:585632DTXCID8078716Dehydro aripiprazoleAripiprazole EP Impurity EMFCD008920737-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one

Datenbank-Bezeichner

CAS: 129722-25-4
PubChem CID: 10114519
DTXSID: DTXSID70156225
ChEMBL: CHEMBL161792
UNII: 2S514OZH3B
EC Number: 802-933-6
Nikkaji: J2.189.110J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,9
Polarare Oberfläche (TPSA): 44,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 7
Schwere Atome: 30
Formalladung: 0
Komplexität: 597

Experimentelle und physikochemische Eigenschaften

Collision Cross Section202.4 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

Physikochemische Eigenschaften

Schmelzpunkt: 139 oC · >139oC (dec.)
Siedepunkt: 654.4 · 654.4±55.0 °C(Predicted)
Dichte: 1.281 · 1.281±0.06 g/cm3(Predicted)
Flammpunkt: 349 ℃ · 349℃
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 11.22 · 11.22±0.70(Predicted)
Farbe: White to Off-White
Major Application: pharmaceutical small molecule
InChI: 1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
SMILES: Clc1c(cccc1N2CCN(CC2)CCCCOc3cc4[nH][c](ccc4cc3)=O)Cl

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 1
ridadr: UN 3286 8(6.1)(3) / PGII
hs_code: 2933790002
risk_code: 11-23/24/25-39/23/24/25-52/53
hazard_code: F,T
safety_code: 16-36/37-45-61
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Metabolism/MetabolitesDehydro-aripiprazole is a known human metabolite of aripiprazole.

Anwendungen

VerwendenDehydro Aripiprazole (Aripiprazole EP Impurity E; Aripiprazole USP Related Compound G) is an impurity of Aripiprazole (A771000), a selective dopamine D2-receptor antagonist with dopamine autoreceptor agonist activity.