4-(4-Chlorophenyl)-2-pyrrolidinone

HCID 185490CAS 22518-27-0

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Grundinformationen

Standard-SMILES: O=C1CC(c2ccc(Cl)cc2)CN1
InChIKey: OVRPDYOZYMCTAK-UHFFFAOYSA-N
Summenformel: C10H10ClNO
Durchschnittliche Molmasse: 195,64 g/mol

Namen und Bezeichner

Bevorzugter Name: 4-(4-Chlorophenyl)-2-pyrrolidinone
IUPAC: 4-(4-chlorophenyl)pyrrolidin-2-one
Englischer Name: 4-(4-Chlorophenyl)-2-pyrrolidinone
Summenformel: C10H10ClNO
Molmasse: 195.65

Namen und Synonyme

22518-27-04-(4-Chlorophenyl)-2-pyrrolidinone2-Pyrrolidinone, 4-(4-chlorophenyl)-4-(4-chlorophenyl)-2-pyrrolidoneM4NI65VF5LUNII-M4NI65VF5L2-PYRROLIDINONE, 4-(P-CHLOROPHENYL)-RefChem:97223(+-)-BACLOFEN LACTAMOVRPDYOZYMCTAK-UHFFFAOYSA-N4-(4-chlorophenyl)pyrrolidin-2-one4-(4-Chloro-phenyl)-pyrrolidin-2-one

Weitere Namen anzeigen

Baclofen Related CoMpound ABaclofen Impurity IBaclofen impurity A (B0200050)Baclofen USP Related Compound A4-(4-Chlorophenyl)-2-pyrrodinone4-(4-chlorophenyl)-2-pyrolidineone

Baclofen EP Impurity AMFCD00854139Baclofen impurity A CRS(4RS)-4-(4-Chlorophenyl)pyrrolidin-2-one (Baclofen Lactam)CHEMBL26683SCHEMBL657357(+/-)-BACLOFEN LACTAMDTXSID10945175

Datenbank-Bezeichner

CAS: 22518-27-0
PubChem CID: 185490
DTXSID: DTXSID10945175
ChEMBL: CHEMBL26683
UNII: M4NI65VF5L
EC Number: 689-964-7
Nikkaji: J730.841H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 199

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-117°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
Aggregatzustand: powder
Farbe: White
Major Application: pharmaceutical (small molecule)
InChI: 1S/C10H10ClNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13)
InChIKey: OVRPDYOZYMCTAK-UHFFFAOYSA-N
SMILES: Clc1ccc(cc1)C2CNC(=O)C2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P203, P233, P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P361+P364, P362+P364, P403, 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 CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933790002
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(4-Chlorophenyl)-2-pyrrolidinone is used in the preparation of potential and selective antagonists of the α1A adrenergic receptor (1,2). It is an impurity of Baclofen (B108000), a specific GABA-B receptor agonist. Muscle relaxant (skeletal).