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Pyridoxal

Pyridoxal structure

CAS No:
66-72-8
Formula:
C8H9NO3
Chemical Name:
Pyridoxal
Synonyms:
4-Pyridinecarboxaldehyde,3-hydroxy-5-(hydroxymethyl)-2-methyl-;Pyridoxal;3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde;Pyridoxaldehyde;3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxaldehyde;3-Hydroxy-5-hydroxymethyl-2-methyl-pyridine-4-carbaldehyde;3-Hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde
Categories:
Specialty Chemicals

Description

ChEBI: A pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively.

Solid

Pyridoxal is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).|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.

Pyridoxal Basic Attributes

Molecular Weight：

167.164

Exact Mass：

167.16

EC Number：

200-630-8

UNII：

3THM379K8A

DSSTox ID：

DTXSID4046020

Characteristics

PSA：

70.4

XLogP3：

Appearance：

Solid

Density：

1.36 g/cm3

Melting Point：

165 °C

Boiling Point：

412.8°C at 760 mmHg

Refractive Index：

1.639

Water Solubility：

H2O: 500.0 mg/mL

Collision Cross Section：

130.5 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|135.42 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|131.4 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|142.8 Å² [M+Na]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|129 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|129.2 Å² [M-H]-

Safety Information

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory.

Toxicity

Toxicity Summary：

Oral LD50 Rat: 2150 mg/kg, Oral LD50 Mouse: 1800 mg/kg

Drug Information

Drug 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).

MeSH：

A group of water-soluble vitamins, some of which are COENZYMES. (See all compounds classified as Vitamin B Complex.)

Mechanism of Action：

Pyridoxal is the precursor to pyridoxal phosphate. 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).

MeSH Entry Terms：

Pyridoxal

Computed Properties

Molecular Weight:167.16
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
Heavy Atom Count:12
Complexity:162
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

CAS No.: 66-72-8

Grade: Chemical Grade

Content: 99%

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