4-Phenyl-2-pyrrolidinone

HCID 121397CAS 1198-97-6

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Grundinformationen

Standard-SMILES: O=C1CC(c2ccccc2)CN1
InChIKey: HOJZEMQCQRPLQQ-UHFFFAOYSA-N
Summenformel: C10H11NO
Durchschnittliche Molmasse: 161,2 g/mol
Monoisotopische Masse: 161,08406397

Namen und Bezeichner

Bevorzugter Name: 4-Phenyl-2-pyrrolidinone
IUPAC: 4-phenylpyrrolidin-2-one
Englischer Name: 4-Phenyl-2-pyrrolidinone
Summenformel: C10H11NO
Molmasse: 161.2

Namen und Synonyme

1198-97-64-Phenyl-2-pyrrolidinone4-Phenylpyrrolidone-2RefChem:1003794-Phenyl-2-pyrrolidone4-phenylpyrrolidin-2-one2-Pyrrolidinone, 4-phenyl-Phenylpyrrolidone4-Phenyl-pyrrolidin-2-oneMFCD016872263-phenyl-3,4-dihydro-2H-pyrrol-5-olCHEMBL286419

Weitere Namen anzeigen

4-PHENYL-2-PYRIOLIDONE4-phenyl-2-pyrrolidinon2-Pyrrolidinone,4-phenyl-4-Phenylpyrrolidin-2-one 95%4-Phenyl-2-pyrrolidinone, 97%minrac-4-Phenyl-pyrrolidin-2-one, 98%

4-Phenyl-2-pyrrolidinone; 4-Phenyl-2-pyrrolidone; ss-Phenyl-?-aminobutyric Acid LactamChemDiv2_001857MLS000762405SCHEMBL531338F2147-0209orb3029571SCHEMBL3947051SCHEMBL8347265

Datenbank-Bezeichner

CAS: 1198-97-6
PubChem CID: 121397
ChEMBL: CHEMBL286419
EC Number: 842-165-9
Nikkaji: J1.392.903C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 173

Experimentelle und physikochemische Eigenschaften

Solubility>24.2 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 72 · 72.0~78.0℃
Siedepunkt: 287.51 °C · 287.51°C (rough estimate)
Dichte: 1.084 · 1.0840 (rough estimate)
Brechungsindex: 1.52 · 1.5200 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 16.13 · 16.13±0.40(Predicted)
Farbe: Off-White to Pale Yellow
InChI: InChI=1S/C10H11NO/c12-10-6-9(7-11-10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)
InChIKey: HOJZEMQCQRPLQQ-UHFFFAOYSA-N
SMILES: N1CC(C2=CC=CC=C2)CC1=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Sicherheitsdaten

hs_code: 2933998090

Chemie und Industrie

Anwendungen

Verwendenis used in the preparation of oxotremorine analogs as muscarinic antagonists. Also used in the synthesis of purrolidinylidemeureas as agents that act on the CNS.