Pyridoxal hydrochloride

HCID 6171

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Basic information

CAS: 65-22-5
Standard SMILES: Cc1ncc(CO)c(C=O)c1O.Cl
InChIKey: FCHXJFJNDJXENQ-UHFFFAOYSA-N
Molecular formula: C8H9NO3.ClH
Average molar mass: 203.62 g/mol
Monoisotopic mass: 203.03492086

Overview

Pyridoxal hydrochloride is a hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has a role as a cofactor, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a vitamin B6, a hydrochloride and a pyridinium salt. It contains a pyridoxal(1+).

Names & identifiers

Preferred name: Pyridoxal hydrochloride
IUPAC: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;hydrochloride

Names & synonyms

PYRIDOXAL HYDROCHLORIDE65-22-5Pyridoxal HClPyridoxal, hydrochloride2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine hydrochlorideEINECS 200-602-51416KF0QBC3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde, hydrochloride3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde hydrochlorideNSC-196133-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde hydrochloride4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride (1:1)

Show more names

CHEBI:131529PYRIDOXAL HYDROCHLORIDE [MI]PYRIDOXAL HYDROCHLORIDE [WHO-DD]4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium chloridePL HClRefChem:8709012Methyl3hydroxy4formyl5hydroxymethylpyridine hydrochloride

Database identifiers

CAS: 65-22-5
PubChem CID: 6171
DTXSID: DTXSID0058774
ChEMBL: CHEMBL543846
ChEBI: CHEBI:131529
UNII: 1416KF0QBC
EC Number: 200-602-5

Properties

Computed structural propertiesFilling in

Topological polar surface area: 70.4 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 162

Experimental & physicochemical properties

Chemical ClassesBiological Agents -> Vitamins and Derivatives

Vapor Pressure0.00000046 [mmHg]

Physical DescriptionSolid; [Merck Index]

Collision Cross Section132.51 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 11.1% (1 of 9) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride

4-Pyridinecarboxaldehyde, 3-hydroxy-5-(hydroxymethyl)-2-methyl-, hydrochloride: Non hazardous

Hazards SummaryCauses convulsions and excitement in oral lethal-dose studies of rats; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See Pyridoxal.

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)