CAS 49791-37-9 Oxo(pyrrolidin-1-yl)acetic acid (HCID 3150858)

Substructure search Find similar structures

Basic information

CAS: 49791-37-9
Standard SMILES: O=C(O)C(=O)N1CCCC1
InChIKey: JMXACIJWOAVQRN-UHFFFAOYSA-N
Molecular formula: C6H9NO3
Average molar mass: 143.14 g/mol
Monoisotopic mass: 143.05824315

Names & identifiers

Preferred name: Oxo(pyrrolidin-1-yl)acetic acid
IUPAC: 2-oxo-2-pyrrolidin-1-ylacetic acid
English name: Oxo-pyrrolidin-1-yl-acetic acid
Molecular formula: C6H9NO3
Molecular weight: 143.14

Names & synonyms

49791-37-9oxo(pyrrolidin-1-yl)acetic acid2-Oxo-2-(pyrrolidin-1-yl)acetic acidOxo-pyrrolidin-1-yl-acetic acidoxo(1-pyrrolidinyl)acetic acid2-oxo-2-pyrrolidin-1-ylacetic acidMFCD034459862-oxo-2-pyrrolidin-1-yl-acetic acid1-pyrrolidineacetic acid, alpha-oxo-2-Oxo-2-(pyrrolidin-1-yl)aceticacidBAS 04824133SCHEMBL52491

Show more names

1-Pyrrolidineacetic acid, α-oxo-2-keto-2-pyrrolidin-1-yl-acetic acid2-oxo-2-pyrrolidin-1-yl-ethanoic acidoxo(1-pyrrolidinyl)acetic acid(SALTDATA: FREE)

DTXSID40389927JMXACIJWOAVQRN-UHFFFAOYSA-NOTAVA-BB 11297802-oxo-2-1-pyrrolidinylacetic acidALBB-014639BBL022583STL1998972-Oxo-2-(1-pyrrolidinyl)acetic Acid

Database identifiers

CAS: 49791-37-9
PubChem CID: 3150858
DTXSID: DTXSID40389927

Properties

Computed structural properties

XLogP: 0.2
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: 160

Physicochemical properties

Boiling point: 281.8 · 281.8±23.0 °C(Predicted)
Density: 1.354 · 1.354±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 1.97 · 1.97±0.54(Predicted)
Appearance: White to light yellow Solid
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 315 · H315-H319-H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
HazardClass: IRRITANT

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS02
hazard_class: IRRITANT
Hazard statements: H315-H319-H226
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235