1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid

HCID 99024

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Grundinformationen

CAS: 5733-86-8
Standard-SMILES: O=C(O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: VYKQDWPBYULGPF-UHFFFAOYSA-N
Summenformel: C12H13NO3
Durchschnittliche Molmasse: 219,24 g/mol
Monoisotopische Masse: 219,08954328

Namen und Bezeichner

Bevorzugter Name: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
IUPAC: 1-benzyl-5-oxopyrrolidine-3-carboxylic acid
Englischer Name: 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
Summenformel: C12H13NO3
Molmasse: 219.24

Namen und Synonyme

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acidRefChem:429978692-365-35733-86-81-benzyl-5-oxopyrrolidine-3-carboxylic acid1-benzyl-5-oxo-3-pyrrolidinecarboxylic acidMFCD000857495-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-Enamine_004282Oprea1_439103MLS000062741

Weitere Namen anzeigen

AKOS BB-9373AURORA 17719BUTTPARK 17\07-15IFLAB-BB F1799-0573TIMTEC-BB SBB011410OTAVA-BB BB70186111761-Benzyl-5-oxopyrrolidine...1-Benzyl-4-carboxy-2-pyrrolidone1-Benzyl-4-carboxy-2-pyrrolidinone1-benzyl-5-oxy-3-pyrolidinemacetic acid

SCHEMBL19023583-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-NSC165809STK069586EN300-04425F1799-0573Web 21245-oxo-1-benzylpyrrolidine-3-carboxylic acid

Datenbank-Bezeichner

CAS: 5733-86-8
PubChem CID: 99024
DTXSID: DTXSID501380195
ChEMBL: CHEMBL1412498
EC Number: 692-365-3
Nikkaji: J488.688G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 57,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 284

Physikochemische Eigenschaften

Schmelzpunkt: 142 to · 142.0 to 146.0 °C
Siedepunkt: 471.3 · 471.3±45.0 °C(Predicted)
Dichte: 1.314 · 1.314±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.51 · 4.51±0.20(Predicted)
Farbe: White to Almost white
CAS Datenbank: 5733 · 5733-86-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.；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.