1-(4-Hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

HCID 3145397

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Basic information

CAS: 39629-88-4
Standard SMILES: O=C(O)C1CC(=O)N(c2ccc(O)cc2)C1
InChIKey: BJEYOPOUMSTVNI-UHFFFAOYSA-N
Molecular formula: C11H11NO4
Average molar mass: 221.21 g/mol
Monoisotopic mass: 221.06880783

Names & identifiers

Preferred name: 1-(4-Hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
IUPAC: 1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
English name: 1-(4-HYDROXY-PHENYL)-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID
Molecular formula: C11H11NO4
Molecular weight: 221.21

Names & synonyms

39629-88-41-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid1-(4-Hydroxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acidMFCD01422913Oprea1_056817Oprea1_404771SCHEMBL17767201-(4-hydroxyphenyl)-5-oxo-pyrrolidine-3-carboxylic acidDTXSID80389800BJEYOPOUMSTVNI-UHFFFAOYSA-NALBB-000204SBB011462

Show more names

TIMTEC-BB SBB011462CHEMBRDG-BB 71190661-(4-hydroxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid3-Pyrrolidinecarboxylic acid, 1-(4-hydroxyphenyl)-5-oxo-1-(4-hydroxyphenyl)-5-keto-pyrrolidine-3-carboxylic acid1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid(SALTDATA: FREE)

STK065196AKOS000293213AKOS016045090FS-5059DB-017216ST4045541H20770F028537

Database identifiers

CAS: 39629-88-4
PubChem CID: 3145397
DTXSID: DTXSID80389800

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 296

Physicochemical properties

Melting point: 201 · 201-202 °C
Boiling point: 601.8 · 601.8±50.0 °C(Predicted)
Density: 1.463 · 1.463±0.06 g/cm3(Predicted)
pka: 4.5 · 4.50±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H332-H315-H319-H335
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405
Hazard Codes: Xi,T
Risk Statements: 25 · 25-43
Safety Statements: 36 · 36/37-45
HazardClass: IRRITANT

Safety & regulation

Safety data

risk_code: 25-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
safety_code: 36/37-45
hazard_class: IRRITANT
Hazard statements: H302+H332-H315-H319-H335
Precautionary statements: P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P304+P340+P312-P403+P233-P405