CAS 52574-06-8 (2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid (HCID 18649403)

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Basic information

CAS: 52574-06-8
Standard SMILES: CN1C(=O)CC[C@H]1C(=O)O
InChIKey: SHLYZEAOVWVTSW-BYPYZUCNSA-N
Molecular formula: C6H9NO3
Average molar mass: 143.14 g/mol
Monoisotopic mass: 143.05824315

Names & identifiers

Preferred name: (2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
IUPAC: (2S)-1-methyl-5-oxopyrrolidine-2-carboxylic acid
English name: 1-Methyl-5-oxo-L-Proline
Molecular formula: C6H9NO3
Molecular weight: 143.14

Names & synonyms

(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

Show more names

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

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

Database identifiers

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

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 57.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 178

Physicochemical properties

Melting point: 148 · 148-150 °C
Boiling point: 361.7 · 361.7±35.0 °C(Predicted)
Density: 1.319 · 1.319±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.53 · 3.53±0.20(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

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.