2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide.
Basic information
- CAS
145757-47-7- Standard SMILES
CC1(C)N([O])C(c2ccc(C(=O)O)cc2)=[N+]([O-])C1(C)C- InChIKey
KWNDLWPKCDMGTN-UHFFFAOYSA-N- Molecular formula
- C14H17N2O4
- Average molar mass
- 277.3 g/mol
- Monoisotopic mass
- 277.11883203
Overview
Carboxy-PTIO is a member of the class of imidazolines and organic radical that is 4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-35-imidazol-1-yl]oxidanyl substituted at position 2 by a 4-carboxyphenyl group. It has a role as a radical scavenger and an apoptosis inhibitor. It is a benzoic acid, an organic radical and a member of imidazolines. It is a conjugate acid of a carboxylato-PTIO.
Names & identifiers
- Preferred name
- 2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide.
- IUPAC
- [2-(4-Carboxyphenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda~5~-imidazol-1-yl]oxidanyl
- English name
- 2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide
- Molecular formula
- C14H17N2O4
- Molecular weight
- 0
Names & synonyms
145757-47-71,3-Dtcti2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide1,3-Dihydroxy-4,4,5,5-tetramethyl-2-(4-carboxyphenyl)tetrahydroimidazoleRefChem:9093122-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide.carboxy-ptio2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide . potassium saltCHEMBL388065CHEBI:90702DTXSID30932688HY-18734
Show more names
CS-00142151H-Imidazol-1-yloxy, 2-(4-carboxyphenyl)-4,5-dihydro-4,4,5,5-tetramethyl-, 3-oxide[2-(4-carboxyphenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda(5)-imidazol-1-yl]oxidanyl[2-(4-Carboxyphenyl)-4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda~5~-imidazol-1-yl]oxidanyl
Database identifiers
- CAS
145757-47-7- PubChem CID
- 2733503
- DTXSID
DTXSID30932688
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 70.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 423
Chemistry & industry
Applications
UsesCarboxy-PTIO is a potent nitric oxide (NO) scavenger that can make a quick reaction with NO to produce NO2. Carboxy-PTIO can prevent hypotension and endotoxic shock through the direct scavenging action against NO in lipopolysaccharide-stimulated rat model[1][2][3].
Additional notes
DefinitionChEBI: A mmeber of the class of imidazolines and organic radical that is 4,4,5,5-tetramethyl-3-oxo-4,5-dihydro-1H-3lambda5-imidazol-1-yl]oxidanyl substituted at position 2 by a 4-carboxyphenyl group.
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