Isopyridoxal

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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 Number	6560-46-9
PubChem CID	440899
IUPAC Name	5-hydroxy-4-(hydroxymethyl)-6-methylpyridine-3-carbaldehyde
Molecular Formula	C8H9NO3
Molecular Weight	167.16
XLogP	0
Topological Polar Surface Area	70.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	162

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

CAS: 6560-46-9

CID: 440899

Formula: C8H9NO3

MW: 167.16

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	167.16
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	167.058243149
Monoisotopic Mass	167.058243149
Topological Polar Surface Area	70.4 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	162
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
QDA00585	Isopyridoxal hydrochloride

Isopyridoxal

Chemical Information

Alternative Products

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