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MDL-860

CAT: 0804-HY-141426-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141426-01Size:1 mg
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Description
MDL-860 is a broad-spectrum antipicornavirus compound that has low cytotoxicity toward human cells. MDL-860 can be used for the research of virus infection[1].
CAS Number
78940-62-2
UNSPSC
12352005
Hazard Statement
H302+H312
Target
Enterovirus
Related Pathways
Anti-infection
Field of Research
Infection
Smiles
N#CC1=CC([N+]([O-])=O)=CC=C1OC2=CC=C(Cl)C(Cl)=C2
Molecular Formula
C13H6Cl2N2O3
Molecular Weight
309.10
Precautions
P264-P270-P280-P302+P352-P330-P362+P364-P501
References & Citations
[1]Nikolova I, et al. Anti-enteroviral activity of new MDL-860 analogues: Synthesis, in vitro/in vivo studies and QSAR analysis. Bioorg Chem. 2019 Apr;85:487-497.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-(3,4-Dichlorophenoxy)-5-nitrobenzonitrile
CAS Number78940-62-2
PubChem CID133143
IUPAC Name2-(3,4-dichlorophenoxy)-5-nitrobenzonitrile
Molecular FormulaC13H6Cl2N2O3
Molecular Weight309.10
XLogP4.3
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity406
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C#N)OC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H6Cl2N2O3/c14-11-3-2-10(6-12(11)15)20-13-4-1-9(17(18)19)5-8(13)7-16/h1-6H
InChIKey
QAYKDRUKUZJJSO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3,4-Dichlorophenoxy)-5-nitrobenzonitrile
CAS: 78940-62-2
CID: 133143
Formula: C13H6Cl2N2O3
MW: 309.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight309.10
XLogP34.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass307.9755474
Monoisotopic Mass307.9755474
Topological Polar Surface Area78.8 Ų
Heavy Atom Count20
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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