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4-Pyridoxic acid

CAT: 0024-sc-232980ASize: 100 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-232980ASize:100 mg
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CAS Number
82-82-6

Chemical Information

4-Pyridoxic Acid

4-pyridoxic acid is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a mouse metabolite and a human urinary metabolite. It is a member of methylpyridines, a vitamin B6, a monohydroxypyridine and a hydroxymethylpyridine. It is functionally related to an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.

CAS Number82-82-6
PubChem CID6723
IUPAC Name3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic acid
Molecular FormulaC8H9NO4
Molecular Weight183.16
XLogP0.1
Topological Polar Surface Area90.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity197
SMILES
CC1=NC=C(C(=C1O)C(=O)O)CO
InChI
InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
InChIKey
HXACOUQIXZGNBF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Pyridoxic Acid
CAS: 82-82-6
CID: 6723
Formula: C8H9NO4
MW: 183.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.16
XLogP30.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass183.05315777
Monoisotopic Mass183.05315777
Topological Polar Surface Area90.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity197
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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