Methyl-5-oxo-DL-prolinat

Methyl 5-oxo-DL-prolinate

HCID 500249CAS 54571-66-3

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Grundinformationen

Standard-SMILES: COC(=O)C1CCC(=O)N1
InChIKey: HQGPKMSGXAUKHT-UHFFFAOYSA-N
Summenformel: C6H9NO3
Durchschnittliche Molmasse: 143,14 g/mol
Monoisotopische Masse: 143,05824315

Namen und Bezeichner

Bevorzugter Name: Methyl 5-oxo-DL-prolinate
IUPAC: methyl 5-oxopyrrolidine-2-carboxylate
Lokaler Name: Methyl-5-oxo-DL-prolinat
Englischer Name: 5-OXO-PYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER
Summenformel: C6H9NO3
Molmasse: 143.14

Namen und Synonyme

methyl 5-oxopyrrolidine-2-carboxylateMethyl 5-oxo-DL-prolinateEINECS 259-233-3DTXSID30969818RefChem:817169DTXCID30220456259-233-354571-66-3Methyl DL-pyroglutamate5-Oxo-pyrrolidine-2-carboxylic acid methyl esterMFCD03844651Proline, 5-oxo-, methyl ester

Weitere Namen anzeigen

AKOS 90262H-D-Pyr-OMeMethyl 5-oxoprolinateProline, 5-oxo-, Methylester5-Oxo-DL-proline methyl ester(±)-5-Oxoproline methyl ester

DL-Proline, 5-oxo-, methyl ester5-Oxopyrrolidine-2-carboxylic Acid Methyl EsterDL-Pyroglutamic Acid Methyl EsterCS-D0636Methyl 2-pyrrolidinone-5-carboxylatemethyl 2-oxopyrrolidine-5-carboxylateAB08715AS-18409

Datenbank-Bezeichner

CAS: 54571-66-3
PubChem CID: 500249
UNII: 84QZJ4CSH9
EC Number: 259-233-3
Nikkaji: J417.449F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 55,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 166

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1390.9；1392.2

Physikochemische Eigenschaften

Schmelzpunkt: 21 · 21-23℃ lit.
Siedepunkt: 133 · 133-135℃/1mm
Dichte: 1.204 · 1.204
Brechungsindex: 1.485 · 1.4850
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Solid
pka: 14.65 · 14.65±0.40(Predicted)
Farbe: Colorless to Brown
InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKey: HQGPKMSGXAUKHT-BYPYZUCNSA-N
SMILES: C(OC)(=O)[C@@H]1CCC(=O)N1

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 (66.7%): 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 3 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.