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18390-00-6 molecular structure
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1-hydroxy-4,4,5,5-tetramethyl-2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-olate

ChemBase ID: 105348
Molecular Formular: C13H18N2O2
Molecular Mass: 234.29422
Monoisotopic Mass: 234.13682783
SMILES and InChIs

SMILES:
CC1(C)N(O)C(=[N+]([O-])C1(C)C)c1ccccc1
Canonical SMILES:
ON1C(=[N+](C(C1(C)C)(C)C)[O-])c1ccccc1
InChI:
InChI=1S/C13H18N2O2/c1-12(2)13(3,4)15(17)11(14(12)16)10-8-6-5-7-9-10/h5-9,16H,1-4H3
InChIKey:
MOKUQZKKYGQOCZ-UHFFFAOYSA-N

Cite this record

CBID:105348 http://www.chembase.cn/molecule-105348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-4,4,5,5-tetramethyl-2-phenyl-4,5-dihydro-1H-imidazol-3-ium-3-olate
IUPAC Traditional name
3-hydroxy-4,4,5,5-tetramethyl-2-phenylimidazol-1-ium-1-olate
Synonyms
2-Phenyl-4,4,5,5-tetra-methylimidazoline-1-oxyl-3-oxide
PTIO
CAS Number
18390-00-6
PubChem SID
162092109
PubChem CID
4983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159830 external link Add to cart Please log in.
Data Source Data ID
PubChem 4983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.172657  H Acceptors
H Donor LogD (pH = 5.5) 2.1867366 
LogD (pH = 7.4) 2.1867368  Log P 2.1867368 
Molar Refractivity 68.3536 cm3 Polarizability 25.513988 Å3
Polar Surface Area 52.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
≥96% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159830 external link
Purity: > 96%
A stable nitric oxide (NO) scavenger.

REFERENCES

REFERENCES

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  • • Maeda, H., et al., Jpn. J. Cancer Res. , 85 : 331 (1994).
  • • Also see Carboxy-PTIO.
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PATENTS

PATENTS

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INTERNET

INTERNET

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