2-Oxoazetidinium-4-acetat

4-Acetoxy-2-azetidinone

HCID 119981CAS 28562-53-0

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Grundinformationen

Standard-SMILES: CC(=O)OC1CC(=O)N1
InChIKey: OEYMQQDJCUHKQS-UHFFFAOYSA-N
Summenformel: C5H7NO3
Durchschnittliche Molmasse: 129,11 g/mol
Monoisotopische Masse: 129,04259309

Namen und Bezeichner

Bevorzugter Name: 4-Acetoxy-2-azetidinone
IUPAC: (4-oxoazetidin-2-yl) acetate
Lokaler Name: 2-Oxoazetidinium-4-acetat
Englischer Name: 4-Acetoxy-2-azetidinone
Summenformel: C5H7NO3
Molmasse: 129.11

Namen und Synonyme

4-Acetoxy-2-azetidinone28562-53-02-Oxoazetidinium 4-acetateRefChem:477770249-083-74-oxoazetidin-2-yl acetate2-Azetidinone, 4-(acetyloxy)-(4-oxoazetidin-2-yl) acetateMFCD000105934-acetoxyazetidinone4-acetoxyazetidin-2-one4-Oxo-2-azetidinyl acetate

Weitere Namen anzeigen

3-Acetoxy-3-propanelactam4-Acetyloxyazetidin-2-one4-OXOAZETIDIN-2-YLACETATE4-ACETOXY-2-AZETIDINONE(4-AA)4-Acetoxy-2-azetidinone - [A15221]Acetic acid 4-oxo-2-azetidinyl ester

4-Hydroxy-2,3-dihydroazet-2-yl acetateEINECS 249-083-74-acetoxy-azetidinone4-acetoxyazetidine-2-one4-Oxo-2-azetidinyl acetate #CHEMBL122408SCHEMBL1220023SCHEMBL5405424

Datenbank-Bezeichner

CAS: 28562-53-0
PubChem CID: 119981
ChEMBL: CHEMBL122408
EC Number: 249-083-7
Nikkaji: J250.737D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 154

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-40 °C (lit.)
Siedepunkt: 239.15 °C · 239.15°C (rough estimate)
Dichte: 1.3816 · 1.3816 (rough estimate)
Brechungsindex: 1.422 · 1.4220 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: 50 mg/mL, · formic acid: soluble50mg/mL, clear, yellow-orange
pka: 13.41 · 13.41±0.40(Predicted)
Aggregatzustand: solid
BRN: 1524738 · 1524738
InChI: InChI=1S/C5H7NO3/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8)
InChIKey: OEYMQQDJCUHKQS-UHFFFAOYSA-N
SMILES: N1C(OC(C)=O)CC1=O
CAS Datenbank: 28562 · 28562-53-0(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Acetoxy-2-azetidinone(28562-53-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H334 (97.6%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264, P271, P280, P284, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P342+P316, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 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 Corr. 1B (100%)；Resp. Sens. 1 (97.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN 1759 8/PG 2
risk_code: 34-43
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Resp. Sens. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden4-Acetoxy-2-azetidinone was used in the synthesis of derivatized cyclopentenes in high regio- and diastereoselectivity. It was also used as a heterocyclic synthon for antibiotic and anti-inflammatory agents.