Pyridine hydrochloride (CED0000867)

Record Information

Version

1.0

Creation Date

2016-05-22 04:05:36 UTC

Update Date

2026-04-05 17:48:06 UTC

Accession Number

CHEM017246

Identification

Common Name

Pyridine hydrochloride

Class

Small Molecule

Description

Pyridine hydrochloride is an organic compound with the chemical formula C5H6ClN and an average molecular weight of 115.56 g/mol. Pyridine hydrochloride belongs to the pyridinium derivatives, a subclass of pyridines and derivatives within the organic compounds. This substance is classified under the superclass of organoheterocyclic compounds. The compound has been identified in or released from three recorded sources. These sources include antennas from electrical and electronic equipment, as well as sunshades, awnings, or outside screens from the building and construction sector.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₆ClN

Average Molecular Mass

115.560 g/mol

Monoisotopic Mass

115.019 g/mol

CAS Registry Number

628-13-7

IUPAC Name

pyridine hydrochloride

Traditional Name

pyridine hydrochloride

SMILES

Cl.C1=CC=NC=C1

InChI Identifier

InChI=1S/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H

InChI Key

AOJFQRQNPXYVLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinium derivatives. Pyridinium derivatives are compounds containing a pyridinium ring, which is the cationic form of pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinium derivatives

Direct Parent

Pyridinium derivatives

Alternative Parents

Substituents

Pyridinium
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	242 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.76	ChemAxon
logS	0.49	ALOGPS
pKa (Strongest Basic)	5.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.9 m³·mol⁻¹	ChemAxon
Polarizability	8.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-3e21291cabc4a10cb4e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-3e21291cabc4a10cb4e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-3e21291cabc4a10cb4e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-3f8c52dd0d432ab8f9f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-3f8c52dd0d432ab8f9f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-3f8c52dd0d432ab8f9f0	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
237.0	Log mg/kg	[130:420]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
501	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	71.4656
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	6703.99
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7042.71
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	6324.47
Click to view 3D structure	Cytochrome P450 2E1	P05181	Humans	Predicted (SEA)	165.118
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7071.98
Click to view 3D structure	Beta-lactamase	Q44079	Aeromonas hydrophila	Predicted (SEA)	144.566
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	6820.37
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	6630.5
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7085.06
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	6681.95
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	6578.65
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	6813.99
Click to view 3D structure	3-phosphoinositide-dependent protein kinase 1	O15530	Humans	Predicted (SEA)	6443.5
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	6513.25
Click to view 3D structure	Serine/threonine-protein kinase MRCK alpha	Q5VT25	Humans	Predicted (SEA)	6402.32
Click to view 3D structure	MAP/microtubule affinity-regulating kinase 3	P27448	Humans	Predicted (SEA)	6510.45
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	6560.9
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-4	Q15303	Humans	Predicted (SEA)	6423.65
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	6595.15
Click to view 3D structure	Serine/threonine-protein kinase MARK2	Q7KZI7	Humans	Predicted (SEA)	6246.47
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	4244.5
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	6875.25
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7469.71
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	6997.79