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2154-67-8 molecular structure
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1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid

ChemBase ID: 163784
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
C1=C(C(N(C1(C)C)O)(C)C)C(=O)O
Canonical SMILES:
OC(=O)C1=CC(N(C1(C)C)O)(C)C
InChI:
InChI=1S/C9H15NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5,13H,1-4H3,(H,11,12)
InChIKey:
SADYUZSTFFUBBP-UHFFFAOYSA-N

Cite this record

CBID:163784 http://www.chembase.cn/molecule-163784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
1-hydroxy-2,2,5,5-tetramethylpyrrole-3-carboxylic acid
Synonyms
1-Oxy-2,2,5,5-tetramethylpyrroline-3-carboxylic Acid
2,5-Dihydro-1-hydroxy-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxylic Acid
3-Carboxy-2,2,5,5-tetramethyl-3-pyrrolin-1-yloxy, Free Radical
CAS Number
2154-67-8
PubChem SID
162257919
PubChem CID
75079

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C179075 external link Add to cart
PubChem 75079 external link
Data Source Data ID Price
TRC
C179075 external link Add to cart Please log in.
Data Source Data ID
PubChem 75079 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6535134  H Acceptors
H Donor LogD (pH = 5.5) -0.2937804 
LogD (pH = 7.4) -2.0712798  Log P 0.61032176 
Molar Refractivity 48.9208 cm3 Polarizability 19.0253 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>140°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C179075 external link
A highly reactive spin-label.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jin, Y., et al.: Bioorg. Med. Chem., 14, 3062 (2006)
  • • Biczo, R., et al.: J. Inorg. Biochem., 103, 362 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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