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1246833-64-6 molecular structure
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2-hydroxy-3,5-dinitro-N'-[(1E)-[5-nitro(2H2)furan-2-yl]methylidene]benzene-1-(15N2)carbohydrazide

ChemBase ID: 175009
Molecular Formular: C12H7N5O9
Molecular Mass: 367.1988978
Monoisotopic Mass: 367.01844662
SMILES and InChIs

SMILES:
c1(ccc(o1)/C=[15N]/[15NH]C(=O)c1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(o1)/C=[15N]/[15NH]C(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C12H7N5O9/c18-11-8(3-6(15(20)21)4-9(11)16(22)23)12(19)14-13-5-7-1-2-10(26-7)17(24)25/h1-5,18H,(H,14,19)/b13-5+/i13+1,14+1
InChIKey:
XXUXXCZCUGIGPP-KAMRKXMWSA-N

Cite this record

CBID:175009 http://www.chembase.cn/molecule-175009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3,5-dinitro-N'-[(1E)-[5-nitro(2H2)furan-2-yl]methylidene]benzene-1-(15N2)carbohydrazide
IUPAC Traditional name
2-hydroxy-3,5-dinitro-N'-[(1E)-[5-nitro(2H2)furan-2-yl]methylidene]benzene(15N2)carbohydrazide
Synonyms
2-Hydroxy-3,5-dinitro-benzoic Acid 2-[(5-Nitro-2-furanyl)methylene]hydrazide-15N2,d2
3,5-Dinitro-salicylic Acid (5-Nitrofurfurylidene)hydrazide-15N2,d2
Histomon-15N2,d2
Salfuride-15N2,d2
Sulfuride-15N2,d2
Nifursol-15N2,d2
CAS Number
1246833-64-6
PubChem SID
164230919
PubChem CID
71750947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N458702 external link Add to cart
PubChem 71750947 external link
Data Source Data ID Price
TRC
N458702 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8020477  H Acceptors
H Donor LogD (pH = 5.5) 0.48739392 
LogD (pH = 7.4) 0.42839748  Log P 2.2790596 
Molar Refractivity 83.8347 cm3 Polarizability 29.041061 Å3
Polar Surface Area 212.29 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
Hot Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
212-215°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N458702 external link
Labelled Nifursol (N458702). A medicinal, prophylactic additive in animal feeds, protecting poultry from histomoniasis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kowalski, P., et al.: J. Pharm. Biomed. Anal., 32, 937 (2003)
  • • Khlebnikov, A., et al.: Bioorg. Med. Chem., 16, 9302 (2003)
  • • Schepetkin, I., et al.: Mol. Pharmacol., 74, 392 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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