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65-22-5 molecular structure
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3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

ChemBase ID: 33
Molecular Formular: C8H9NO3
Molecular Mass: 167.16196
Monoisotopic Mass: 167.05824315
SMILES and InChIs

SMILES:
Oc1c(c(CO)cnc1C)C=O
Canonical SMILES:
O=Cc1c(CO)cnc(c1O)C
InChI:
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
InChIKey:
RADKZDMFGJYCBB-UHFFFAOYSA-N

Cite this record

CBID:33 http://www.chembase.cn/molecule-33.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
IUPAC Traditional name
pyridoxal
Synonyms
PL
Pyridoxaldehyde
Vitamin B6 hydrochloride
Pyridoxal
CAS Number
65-22-5
66-72-8
PubChem SID
160963496
46506282
PubChem CID
1050
CHEBI ID
17310
CHEMBL
102970
Chemspider ID
1021
DrugBank ID
DB00147
KEGG ID
C00250
Unique Ingredient Identifier
3THM379K8A
Wikipedia Title
Pyridoxal

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 7.971194  H Acceptors
H Donor LogD (pH = 5.5) 0.16016957 
LogD (pH = 7.4) 0.07734484  Log P 0.17853081 
Molar Refractivity 43.8734 cm3 Polarizability 16.20816 Å3
Polar Surface Area 70.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.02  LOG S -1.16 
Solubility (Water) 1.17e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Soluble expand Show data source
Melting Point
165 °C (decomp.) expand Show data source
Hydrophobicity(logP)
0 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB00147 external link
Item Information
Drug Groups approved; nutraceutical
Description The 4-carboxyaldehyde form of vitamin B 6 which is converted to pyridoxal phosphate which is a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. [PubChem]
Indication Pyridoxal is one of the natural forms available of vitamin B6, therefore, it is used for nutritional supplementation and for treating dietary shortage or imbalances.
Pharmacology Pyridoxal principally in the form of the coenzyme pyridoxal 5'-phosphate, is involved in a wide range of biochemical reactions, including the metabolism of amino acids and glycogen, the synthesis of nucleic acids, hemogloblin, sphingomyelin and other sphingolipids, and the synthesis of the neurotransmitters serotonin, dopamine, norepinephrine and gamma-aminobutyric acid (GABA).
Toxicity Oral LD50 Rat: 2150 mg/kg, Oral LD50 Mouse: 1800 mg/kg
Affected Organisms
Humans and other mammals
External Links
Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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