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Isopyridoxal

CAT: 1596-AR-P33587-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P33587-02Size:25 Units
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CAS Number
6560-46-9
Synonyms
5-Hydroxy-4- (hydroxymethyl) -6-methylnicotinaldehyde
Molecular Formula
C8H9NO3
Molecular Weight
167.2
API Name
Pyridoxal

Chemical Information

Isopyridoxal

Isopyridoxal is a pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite. It is a member of methylpyridines, a monohydroxypyridine, a pyridinecarbaldehyde and a hydroxymethylpyridine.

CAS Number6560-46-9
PubChem CID440899
IUPAC Name5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde
Molecular FormulaC8H9NO3
Molecular Weight167.16
XLogP0
Topological Polar Surface Area70.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity162
SMILES
CC1=NC=C(C(=C1O)CO)C=O
InChI
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3
InChIKey
GNKXHPULSPWUAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isopyridoxal
CAS: 6560-46-9
CID: 440899
Formula: C8H9NO3
MW: 167.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight167.16
XLogP30
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass167.058243149
Monoisotopic Mass167.058243149
Topological Polar Surface Area70.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity162
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

Alternative Products

CatalogName
QDA00585Isopyridoxal hydrochloride

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