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125520-62-9 molecular structure
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3-cyano-4-phenyl-1,2,5-oxadiazol-2-ium-2-olate

ChemBase ID: 155400
Molecular Formular: C9H5N3O2
Molecular Mass: 187.1549
Monoisotopic Mass: 187.03817642
SMILES and InChIs

SMILES:
c1ccc(cc1)c1c([n+](on1)[O-])C#N
Canonical SMILES:
N#Cc1[n+]([O-])onc1c1ccccc1
InChI:
InChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H
InChIKey:
PMYJGTWUVVVOFO-UHFFFAOYSA-N

Cite this record

CBID:155400 http://www.chembase.cn/molecule-155400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyano-4-phenyl-1,2,5-oxadiazol-2-ium-2-olate
IUPAC Traditional name
3-cyano-4-phenyl-1,2,5-oxadiazol-2-ium-2-olate
Synonyms
Furoxan, RVC-589
Phenyl-furazancarbonitrile 2-Oxide
4-Phenyl-3-furoxancarbonitrile
Furoxan
RVC-589
4-Phenyl-3-furoxancarbonitrile
CAS Number
125520-62-9
MDL Number
MFCD00270898
PubChem SID
24278622
162249538
PubChem CID
1756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2504  LogD (pH = 7.4) 1.2504 
Log P 1.2504  Molar Refractivity 69.8428 cm3
Polarizability 18.737883 Å3 Polar Surface Area 75.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline Solid expand Show data source
Melting Point
73-74°C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H5N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - P1726 external link
Biochem/physiol Actions
NO donor, mediated by thiol-containing cofactors, even synthetic exogenous compounds such as thiophenol.1 Activator of rat lung soluble guanylyl cyclase. Platelet aggregation inhibitor (IC50 = 200 nM).
Toronto Research Chemicals - P322500 external link
Able to activate the soluble guanylate cyclase by releasing Nitric Oxide under the action of thiol cofactors. Also inhibits platelet aggregation.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Medana, C., et al.: J. Med. Chem., 37, 4412 (1994)
  • • Feridi, R., et al.: Br. J. Pharm., 114, 816 (1994)
  • • Liu, S.X., et al.: J. Ocul. Pharm. Ther., 13, 105 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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