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116313-94-1 molecular structure
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3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione

ChemBase ID: 128611
Molecular Formular: C12H11NO6
Molecular Mass: 265.21884
Monoisotopic Mass: 265.05863708
SMILES and InChIs

SMILES:
[O-][N+](=O)c1cc(C=C(C(=O)C)C(=O)C)cc(O)c1O
Canonical SMILES:
CC(=O)C(=Cc1cc(O)c(c(c1)[N+](=O)[O-])O)C(=O)C
InChI:
InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3
InChIKey:
UPMRZALMHVUCIN-UHFFFAOYSA-N

Cite this record

CBID:128611 http://www.chembase.cn/molecule-128611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione
IUPAC Traditional name
nitecapone
Synonyms
Nitecapone
3-[(3,4-Dihydroxy-5-nitrophenyl)methylene]-2,4-pentanedione
OR 462
CAS Number
116313-94-1
PubChem SID
162222918
PubChem CID
5464105
Chemspider ID
4576539
Wikipedia Title
Nitecapone

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
N490130 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.8001647  H Acceptors
H Donor LogD (pH = 5.5) 1.5412828 
LogD (pH = 7.4) 0.2535732  Log P 1.715434 
Molar Refractivity 67.5229 cm3 Polarizability 24.565075 Å3
Polar Surface Area 120.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
171-173°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - N490130 external link
Inhibitor for the treatment of Parkinson's disease.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Biggs, S., et al.: Eur. J. Pharmacol., 299, 83 (1996)
  • • Mannisto, P., et al.: Pharmacol. Rev., 51(1996)
  • • 593 (1996)
  • • Fisher, A., et al.: Neuroscience, 95(1996)
  • • 97 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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