CAS 42435-88-1 Methyl (2S)-1-methyl-5-oxoprolinate (HCID 12361160)

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Grundinformationen

CAS: 42435-88-1
Standard-SMILES: COC(=O)[C@@H]1CCC(=O)N1C
InChIKey: ABAOXDQXQHQRFA-YFKPBYRVSA-N
Summenformel: C7H11NO3
Durchschnittliche Molmasse: 157,17 g/mol
Monoisotopische Masse: 157,07389321

Überblick

Methyl 1-methyl-5-oxo-L-prolinate is an alpha-amino acid ester that is the methyl ester of 1-methyl-5-oxo-L-proline. It is an alpha-amino acid ester and a L-proline derivative.

Namen und Bezeichner

Bevorzugter Name: Methyl (2S)-1-methyl-5-oxoprolinate
IUPAC: methyl (2S)-1-methyl-5-oxopyrrolidine-2-carboxylate
Englischer Name: L-Proline, 1-methyl-5-oxo-, methyl ester (9CI)
Summenformel: C7H11NO3
Molmasse: 157.17

Namen und Synonyme

L-Proline, 1-methyl-5-oxo-, methyl esterMethyl (2S)-1-methyl-5-oxoprolinateRefChem:812100838-716-842435-88-1(S)-Methyl 1-methyl-5-oxopyrrolidine-2-carboxylatemethyl (2S)-1-methyl-5-oxopyrrolidine-2-carboxylatePROLINE, 1-METHYL-5-OXO-, METHYL ESTERMFCD12026427methyl 1-methyl-5-oxo-L-prolinatemethyl (S)-1-methyl-5-oxopyrrolidine-2-carboxylateL-Proline, 1-methyl-5-oxo-, methyl ester (9CI)

Weitere Namen anzeigen

(S)-Methyl-1-Methyl-5-Oxopyrrolidine-2- CarboxylateL-Proline, 1-methyl-5-oxo-, methyl ester (9CI) USP/EP/BP

1-Methyl-5-oxo-L-proline methyl esterMe-pglu-Ome(S)-Methyl1-methyl-5-oxopyrrolidine-2-carboxylate1-Methyl-L-pyroglutamic acid methyl esterSCHEMBL2577902CHEMBL4637402CHEBI:88182methyl 1-methyl-5-oxo-prolinate

Datenbank-Bezeichner

CAS: 42435-88-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,3
Polarare Oberfläche (TPSA): 46,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 190

Physikochemische Eigenschaften

Siedepunkt: 263.7 · 263.7±33.0 °C(Predicted)
Dichte: 1.173 · 1.173±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: -2.48 · -2.48±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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