1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
Basic information
- CAS
2154-68-9- Standard SMILES
CC1(C)CC(C(=O)O)C(C)(C)N1O- InChIKey
CLKPVQZFNYXFCY-UHFFFAOYSA-N- Molecular formula
- C9H17NO3
- Average molar mass
- 187.24 g/mol
- Monoisotopic mass
- 187.1208434
Names & identifiers
- Preferred name
- 1-Hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
- IUPAC
- 1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
- English name
- 3-Carboxy-2,2,5,5-tetraMethylpyrrolidine 1-Oxyl Free Radical
- Molecular formula
- C9H16NO3*
- Molecular weight
- 186.23
Names & synonyms
1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid96623-58-4MFCD000031673-Carboxy-2,2,5,5-tetraMethylpyrrolidine 1-Oxyl Free Radical3-Carboxy-2,2,5,5-tetramethylpyrrolidinyl-1-oxyOprea1_4538323-Pyrrolidinecarboxylic acid, 1-hydroxy-2,2,5,5-tetramethyl-SCHEMBL475361SCHEMBL697858orb3218204DTXSID20275894CLKPVQZFNYXFCY-UHFFFAOYSA-N
Show more names
3-CARBOXY-PROXYLt517NSC 158842pca(radical)CarboxyproxylCarboxy-proxylRARECHEM AL BO 12593-Carboxy-PROXYL 98%3-CARBOXY-PROXYL, FREE RADICAL3-Carboxy-PROXYL,freeradical,98%
2,2,5,5-Tetramethyl-3-pyrrolidine-1-oxyl-3-carboxylic acidGEO-02741NSC158842FC19748NSC-158842LS-13677SY0501372,5,5-Tetramethyl-3-carboxypyrrolidinooxy
Database identifiers
- CAS
2154-68-9、96623-58-4- PubChem CID
- 92169
- DTXSID
DTXSID20275894- Nikkaji
- J658.713E
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 235
Experimental & physicochemical properties
LogP1.36
Physicochemical properties
- Melting point
- 200 °C · 200°C (dec.)
- Boiling point
- 320.72 °C · 320.72°C (rough estimate)
- Density
- 1.1417 · 1.1417 (rough estimate)
- refractive index
- 1.464 · 1.4640 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Aqueous Base (Slightly), Chloroform (Slightly, Sonicated), Methanol (Slightly）
- form
- Solid
- color
- Pale Beige to Beige
- Water Solubility
- Soluble in water (partly miscible), methanol (50 mg/ml), acetone, dichloromethane and chloroform.
- BRN
- 4136411 · 4136411
- InChI
- InChI=1S/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)
- InChIKey
- GEPIUTWNBHBHIO-UHFFFAOYSA-N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UY6705500
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Carboxy-PROXYL is used in the synthesis and reactions of stable nitroxyl radicals. It is also used to study molecular migration and long-term stability of seeds and pollen and used in the preparation of a tetraphenylporphyrin bearing a nitroxyl radical.
Uses3-Carboxy-2,2,5,5-tetraMethylpyrrolidine 1-Oxyl Free Radical has been used to determine distribution coefficients of neutral solubilizates in anionic micelles
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-carboxy-PROXYL is a member of aminoxyls and a pyrrolidinecarboxylic acid. It is functionally related to a PROXYL.
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