(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid

HCID 18649403CAS 52574-06-8

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Grundinformationen

Standard-SMILES: CN1C(=O)CC[C@H]1C(=O)O
InChIKey: SHLYZEAOVWVTSW-BYPYZUCNSA-N
Summenformel: C6H9NO3
Durchschnittliche Molmasse: 143,14 g/mol
Monoisotopische Masse: 143,05824315

Namen und Bezeichner

Bevorzugter Name: (2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
IUPAC: (2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
Englischer Name: 1-Methyl-5-oxo-L-Proline
Summenformel: C6H9NO3
Molmasse: 143.14

Namen und Synonyme

(2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid1-methyl-5-oxoprolineRefChem:397852821-911-752574-06-8(S)-1-Methyl-5-oxopyrrolidine-2-carboxylic acid1-Methyl-5-oxo-L-ProlineMFCD19228297N-methyl-L-pyroglutamic acidN-methyl-5-oxoprolineN-methylpyroglutamic acidSCHEMBL647325

Weitere Namen anzeigen

L-Proline, 1-Methyl-5-oxo-

1-METHYL-5-OXO-PROLINEDTXSID00595365SHLYZEAOVWVTSW-BYPYZUCNSA-NAKOS006380138DS-9685DA-31693SY105837DB-211224

Datenbank-Bezeichner

CAS: 52574-06-8
PubChem CID: 18649403
DTXSID: DTXSID00595365
EC Number: 821-911-7
Nikkaji: J291.362C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 57,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 178

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-150 °C
Siedepunkt: 361.7 · 361.7±35.0 °C(Predicted)
Dichte: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.53 · 3.53±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (66.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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.