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2,4-Dinitrobenzenesulfonic acid

CAT: 0804-HY-W095633Size: 1 EachDry Ice: NoHazardous: No
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Description
2,4-Dinitrobenzenesulfonic acid (Compound 3) is a ecto-5'-Nucleotidase (CD73) inhibitor with a Ki value of 63 μM for human and 144 μM for rat. 2,4-Dinitrobenzenesulfonic acid can inhibit the hydrolysis of adenosine monophosphate (AMP) to generate adenosine. 2,4-Dinitrobenzenesulfonic acid can be used for the research of cancer[1].
CAS Number
89-02-1
UNSPSC
12352005
Hazard Statement
H314, H315, H318, H319
Target
CD73
Related Pathways
Immunology/Inflammation
Field of Research
Cancer
Purity
99.81
Smiles
O=S(C(C([N+]([O-])=O)=C1)=CC=C1[N+]([O-])=O)(O)=O
Molecular Formula
C6H4N2O7S
Molecular Weight
248.17
Precautions
H314, H315, H318, H319
References & Citations
[1]Raza R, et al. Identification of small molecule sulfonic acids as ecto-5'-Nucleotidase inhibitors. Med Chem. 2012 Nov;8 (6) :1133-9.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound2
Clinical Information
No Development Reported

Chemical Information

2,4-Dinitrobenzenesulfonic acid

2,4-dinitrobenzenesulfonic acid is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.

CAS Number89-02-1
PubChem CID6959
IUPAC Name2,4-dinitrobenzenesulfonic acid
Molecular FormulaC6H4N2O7S
Molecular Weight248.17
XLogP0.5
Topological Polar Surface Area154
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity389
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)
InChIKey
OVOJUAKDTOOXRF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4-Dinitrobenzenesulfonic acid
CAS: 89-02-1
CID: 6959
Formula: C6H4N2O7S
MW: 248.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.17
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass247.97392164
Monoisotopic Mass247.97392164
Topological Polar Surface Area154 Ų
Heavy Atom Count16
Formal Charge0
Complexity389
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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