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5-Acetamidonicotinic acid

CAT: 0127-OR9469Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR9469Size:250 mg
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CAS Number
82817-65-0
Synonyms
5-Acetamidopyridine-3-carboxylic acid
MDL Number
MFCD04115723
Purity
98%
Smiles
CC(=O)Nc1cncc(c1)C(=O)O

Chemical Information

5-Acetamidonicotinic acid
CAS Number82817-65-0
PubChem CID354633
IUPAC Name5-acetamidopyridine-3-carboxylic acid
Molecular FormulaC8H8N2O3
Molecular Weight180.16
XLogP-0.4
Topological Polar Surface Area79.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity217
SMILES
CC(=O)NC1=CN=CC(=C1)C(=O)O
InChI
InChI=1S/C8H8N2O3/c1-5(11)10-7-2-6(8(12)13)3-9-4-7/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
KMRQIJRSLWWZAM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Acetamidonicotinic acid
CAS: 82817-65-0
CID: 354633
Formula: C8H8N2O3
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass180.05349212
Monoisotopic Mass180.05349212
Topological Polar Surface Area79.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity217
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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