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5-Bromonicotinic acid (Standard)

CAT: 0804-HY-Y1013R-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-Y1013R-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
5-Bromonicotinic acid (Standard) is the analytical standard of 5-Bromonicotinic acid. This product is intended for research and analytical applications. 5-Bromonicotinic acid can be used as a pharmaceutical intermediate to synthesize 5-aryloyl nicotinic acid compounds. 5-Bromonicotinic acid has the characteristics of good drug similarity, high oral bioavailability, and low toxicity through molecular docking prediction. 5-Bromonicotinic acid has good binding ability with hepatitis virus proteins (binding energy: -4.7 to -5.3 kcal/mol) [1][2].
CAS Number
20826-04-4
UNSPSC
12352005
Target
Drug Intermediate; Reference Standards
Type
Reference Standards
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/5-bromonicotinic-acid-standard.html
Smiles
O=C(C1=CC(Br)=CN=C1)O
Molecular Formula
C6H4BrNO2
Molecular Weight
202.01
References & Citations
[1]Wang A, et al. Investigation of the reaction of 5-bromonicotinic acid with certain arylacetonitriles and LDA in THF[J]. Heterocycles, 1997, 45 (10) : 1929-1935. |[2]R S, et al. Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C) . Heliyon. 2023 Sep 7;9 (9) :e19965.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, sealed and dry storage, away from light and moisture
Scientific Category
Reference Standards

Chemical Information

5-Bromonicotinic acid

structure given in first source

CAS Number20826-04-4
PubChem CID88707
IUPAC Name5-bromopyridine-3-carboxylic acid
Molecular FormulaC6H4BrNO2
Molecular Weight202.01
XLogP1.1
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity140
SMILES
C1=C(C=NC=C1Br)C(=O)O
InChI
InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)
InChIKey
FQIUCPGDKPXSLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Bromonicotinic acid
CAS: 20826-04-4
CID: 88707
Formula: C6H4BrNO2
MW: 202.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.01
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass200.94254
Monoisotopic Mass200.94254
Topological Polar Surface Area50.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity140
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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