2-PROPYLPYRIDINE (CED0027022)

Record Information

Version

1.0

Creation Date

2016-05-19 02:24:34 UTC

Update Date

2026-08-24 12:07:45 UTC

SynCED ID

CED0027022

Secondary Accession Numbers

CHEM007353

Identification

Common Name

2-PROPYLPYRIDINE

Class

Small Molecule

Description

2-PROPYLPYRIDINE is an organic compound with the formula C8H11N and an average molecular weight of 121.18 g/mol. 2-PROPYLPYRIDINE belongs to the pyridines and derivatives, a class of organoheterocyclic compounds within the organic compounds. In industrial applications, the substance serves as a nutrient and a flavouring.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Propyl-pyridine	HMDB
1-(2-Pyridyl)propane	HMDB
1-Propyl-pyridine	HMDB
2-N-Propylpyridine	HMDB
Conyrin	HMDB
Conyrine	HMDB
PYRIDINE, 1-propyl	HMDB

Chemical Formula

C₈H₁₁N

Average Molecular Mass

121.180 g/mol

Monoisotopic Mass

121.089 g/mol

CAS Registry Number

622-39-9

IUPAC Name

2-propylpyridine

Traditional Name

propazin

SMILES

CCCC1=CC=CC=N1

InChI Identifier

InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3

InChI Key

OIALIKXMLIAOSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
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	30.3 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.03	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Basic)	5.6	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	2	ChemAxon
Refractivity	37.72 m³·mol⁻¹	ChemAxon
Polarizability	14.4 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
GC-MS	GC-MS Spectrum	splash10-002f-9100000000-bb436ec56de430e8e083	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9200000000-b313f35a38191d1cb5a4	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-002f-9100000000-bb436ec56de430e8e083	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0006-9200000000-b313f35a38191d1cb5a4	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9200000000-658bec2bc677569e764e	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0900000000-03290763d971604e5bae	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-1900000000-8ca270844e74986f7ff2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00dl-6900000000-cfa6c9120472749b338d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9300000000-0ed1e251b7e53aa8f916	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-eecb5a1de73efb4c8970	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-1d10d6e487120f1b4422	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-096908e3a499d18d3ba5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-205c2863f5de7f6b1e7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-3667f58350bc82fa60b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-3900000000-2fe31a391096176a7d2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f6x-9000000000-db60b5f87770cfef05e9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-09f338d275b810976441	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1900000000-cf3d9233a3a326d1d3cd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-9200000000-62826fc8fcf92b4e1090	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-2900000000-8f85e2485b238c6e442b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9200000000-6dc1ffff8a4d876236d8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fbc-9000000000-8df2125b2d53ad1ac31e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-300e5678301fe5e998c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-3900000000-9e67057b42c6f6137f1f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01r6-9000000000-160651b01ff8cb63215b	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
243.0 Log mg/kg [140:430]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000634	Buckles?Buckles, commonly used as fasteners in clothing, accessories, and furniture, can be a source of synthetic chemical contamination due to the materials and coatings employed in their production.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01413	Cat Food	Food, food processing & cookware	PMC13408589

Pathways

0 pathwaysPathway Source: PathBank

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	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.405 Statistical Significance 0.0075 Supporting Reference Compounds 207 E-value 58.3869
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.353 Applicability Domain 0.405 Statistical Significance 0.0067 Supporting Reference Compounds 373 E-value 52.159
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.389 Statistical Significance 0.025 Supporting Reference Compounds 825 E-value 194.467
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.405 Statistical Significance 0.0071 Supporting Reference Compounds 297 E-value 55.5843
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.322 Applicability Domain 0.5 Statistical Significance 0.0593 Supporting Reference Compounds 1103 E-value 462.035
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.318 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.35 Statistical Significance 0.1113 Supporting Reference Compounds 1538 E-value 866.773
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.5 Statistical Significance 0.0253 Supporting Reference Compounds 294 E-value 197.348
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.39 Statistical Significance 0.0149 Supporting Reference Compounds 266 E-value 115.917
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.39 Statistical Significance 0.0171 Supporting Reference Compounds 310 E-value 133.434
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.5 Statistical Significance 0.0444 Supporting Reference Compounds 593 E-value 345.651
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.389 Statistical Significance 0.0618 Supporting Reference Compounds 793 E-value 481.42
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.378 Statistical Significance 0.0082 Supporting Reference Compounds 205 E-value 64.0699
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.39 Statistical Significance 0.044 Supporting Reference Compounds 506 E-value 342.77
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.405 Statistical Significance 0.072 Supporting Reference Compounds 532 E-value 560.281
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.35 Statistical Significance 0.1321 Supporting Reference Compounds 1130 E-value 1028.39
Click to view 3D structure	Thiamine transporter 1	O60779	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.292 Low confidence Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.39 Statistical Significance 0.0622 Supporting Reference Compounds 536 E-value 484.3
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.345 Statistical Significance 0.005 Supporting Reference Compounds 104 E-value 38.9246
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.405 Statistical Significance 0.0927 Supporting Reference Compounds 527 E-value 721.662
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.347 Statistical Significance 0.0422 Supporting Reference Compounds 340 E-value 328.368
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.35 Statistical Significance 0.0314 Supporting Reference Compounds 305 E-value 244.836
Click to view 3D structure	Histamine H1 receptor	P31389	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.348 Statistical Significance 0.0223 Supporting Reference Compounds 101 E-value 173.915
Click to view 3D structure	Potassium voltage-gated channel subfamily A member 5	P22460	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.318 Statistical Significance 0.0016 Supporting Reference Compounds 37 E-value 12.7673
Click to view 3D structure	Signal transducer and transcription activator 6	P52633	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.279 Low confidence Statistical Significance 5.70e-04 Supporting Reference Compounds 1 E-value 4.43741