CAS 59776-88-4 Methyl 2-oxo-1-pyrrolidineacetate (HCID 108835)

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Basic information

CAS: 59776-88-4
Standard SMILES: COC(=O)CN1CCCC1=O
InChIKey: HPDZYDTXCOFUOY-UHFFFAOYSA-N
Molecular formula: C7H11NO3
Average molar mass: 157.17 g/mol
Monoisotopic mass: 157.07389321

Names & identifiers

Preferred name: Methyl 2-oxo-1-pyrrolidineacetate
IUPAC: methyl 2-(2-oxopyrrolidin-1-yl)acetate
English name: 2-Oxo-1-pyrrolidineacetic acid methyl ester
Molecular formula: C7H11NO3
Molecular weight: 157.17

Names & synonyms

59776-88-4Methyl 2-oxo-1-pyrrolidineacetateMethyl 2-oxopyrrolidin-1-acetateK6WYK3EP9JEINECS 261-926-0EC 261-926-01-(METHOXYCARBONYLMETHYL)-2-PYRROLIDONE2-KETOPYRROLIDINE-1-ACETIC ACID METHYL ESTERRefChem:814577261-926-0methyl 2-(2-oxopyrrolidin-1-yl)acetatePiracetam EP Impurity B

Show more names

Piracetam Impurity BPiracetam Impuirty BPiracetam Impurity 2LABOTEST-BB LT00233235Methyl-2-Oxo-PyrrolidineacetateMethyl 2-pyrrolidinon-1-ylacetate

2-Oxo-1-pyrrolidineacetic acid methyl esterMFCD00003198methyl (2-oxopyrrolidin-1-yl)acetate1-Pyrrolidineacetic acid, 2-oxo-, methyl esterMethyl 2-oxo-1-pyrrolidine acetatemethyl 2-(2-oxopyrrolidinyl)acetateMethyl (2-oxo-1-pyrrolidinyl)acetate #Methyl 2-oxo-1-pyrrolidineacetate, 96%

Database identifiers

CAS: 59776-88-4
PubChem CID: 108835
DTXSID: DTXSID80975186
ChEMBL: CHEMBL4546205
UNII: K6WYK3EP9J
EC Number: 261-926-0
Nikkaji: J208.827D

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 46.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 179

Physicochemical properties

Boiling point: 144 · 144-148℃ (16 Torr)
Density: 1.131 g/mL · 1.131 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.472(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Oil
pka: -1.01 · -1.01±0.20(Predicted)
color: Colourless
InChI: 1S/C7H11NO3/c1-11-7(10)5-8-4-2-3-6(8)9/h2-5H2,1H3
InChIKey: HPDZYDTXCOFUOY-UHFFFAOYSA-N
SMILES: COC(=O)CN1CCCC1=O
CAS DataBase Reference: 59776 · 59776-88-4(CAS DataBase Reference)
FDA UNII: 6 WYK3EP9J · K6WYK3EP9J
UNSPSC Code: 12352100 · 12352100
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.7% (2 of 43) of reports.

Danger

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 31-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6445

Hazard Classes and CategoriesAcute Tox. 4 (95.3%)

Safety data

wgk: 3
hs_code: 2933.79.8500
risk_code: 36/37/38-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xn
safety_code: 26-36-39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements

Chemistry & industry

Applications · 2 items

UsesMethyl 2-Oxo-1-pyrrolidineacetate is used a reagent in the synthesis of benzoquinolizidine and benzoindolizidine derivatives as anti-amnesic agents. It is also used as a a reagent in the synthesis of (acylamino)acridines as choline uptake enhancers.

UsesMethyl 2-oxo-1-pyrrolidineacetate may be used in the synthesis of N-[(disubstituted-amino)alkyl]-2-oxo-1-pyrrolidineacetamide derivatives.