3-methyl-5-[(2s)-1-methylpyrrolidin-2-yl]-1,2-oxazole (CED0066812)

Record Information

Version

1.0

Creation Date

2026-08-25 12:14:43 UTC

Update Date

2026-08-25 12:14:43 UTC

SynCED ID

CED0066812

Secondary Accession Numbers

CHEM264617

Identification

Common Name

3-methyl-5-[(2s)-1-methylpyrrolidin-2-yl]-1,2-oxazole

Class

Small Molecule

Description

3-methyl-5-[(2s)-1-methylpyrrolidin-2-yl]-1,2-oxazole is an organic compound with the formula C9H14N2O and an average molecular weight of 166.22 g/mol. 3-methyl-5-[(2s)-1-methylpyrrolidin-2-yl]-1,2-oxazole belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This substance has been identified in or released from three recorded sources. These sources include household cleaning and consumer products, specifically other smoking requisites, pipe accessories, and non electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₄N₂O

Average Molecular Mass

166.220 g/mol

Monoisotopic Mass

166.111 g/mol

CAS Registry Number

147402-53-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1

InChI Key

ILLGYRJAYAAAEW-QMMMGPOBSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
197.0 Log mg/kg [100:350]	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
dizziness	Associated With?	Not Available	A sensation of lightheadedness, unsteadiness, turning, spinning or rocking.	PMC6359223
headache	Associated With?	Not Available	A disorder characterized by a sensation of marked discomfort in various parts of the head, not confined to the area of distribution of any nerve. (NCI CTCAE)	PMC6359223
nausea	Associated With?	Not Available	A disorder characterized by a queasy sensation and/or the urge to vomit. (NCI CTCAE)	PMC6359223
Cognitive Dysfunction	Not Available	Not Available	Not Available	PMC6359223

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	PubChem
CEDs000562	Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.	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
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

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	Lycopene beta-cyclase	P21687	Pantoea ananas	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.395 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.395 Statistical Significance 0.0942 Supporting Reference Compounds 562 E-value 733.651
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-9	P43144	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.395 Statistical Significance 6.30e-04 Supporting Reference Compounds 2 E-value 4.9045
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	Q05941	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.395 Statistical Significance 0.0044 Supporting Reference Compounds 55 E-value 34.6429
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.317 Statistical Significance 0.4576 Supporting Reference Compounds 1498 E-value 3562.77
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.362 Statistical Significance 0.1442 Supporting Reference Compounds 385 E-value 1122.74
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.273 Low confidence Statistical Significance 0.2586 Supporting Reference Compounds 532 E-value 2013.34
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.263 Low confidence Statistical Significance 0.212 Supporting Reference Compounds 528 E-value 1650.4
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.263 Low confidence Statistical Significance 0.0972 Supporting Reference Compounds 206 E-value 756.694
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.273 Low confidence Statistical Significance 0.2242 Supporting Reference Compounds 451 E-value 1745.54
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.25 Low confidence Statistical Significance 0.3976 Supporting Reference Compounds 1103 E-value 3095.28
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.273 Low confidence Statistical Significance 0.227 Supporting Reference Compounds 427 E-value 1767.26
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.263 Low confidence Statistical Significance 0.3078 Supporting Reference Compounds 593 E-value 2396.04
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 0.4104 Supporting Reference Compounds 953 E-value 3195.09
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.265 Low confidence Statistical Significance 0.2429 Supporting Reference Compounds 308 E-value 1891.35
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.395 Statistical Significance 0.0591 Supporting Reference Compounds 77 E-value 460.167
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.25 Low confidence Statistical Significance 0.3108 Supporting Reference Compounds 541 E-value 2419.87
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.263 Low confidence Statistical Significance 0.6737 Supporting Reference Compounds 1130 E-value 5244.39
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.273 Low confidence Statistical Significance 0.1231 Supporting Reference Compounds 199 E-value 958.557
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.263 Low confidence Statistical Significance 0.2599 Supporting Reference Compounds 376 E-value 2023.22
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.241 Low confidence Statistical Significance 0.2775 Supporting Reference Compounds 425 E-value 2160.71
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.241 Low confidence Statistical Significance 0.4508 Supporting Reference Compounds 861 E-value 3509.75
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.263 Low confidence Statistical Significance 0.1447 Supporting Reference Compounds 207 E-value 1126.4
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.263 Low confidence Statistical Significance 0.2368 Supporting Reference Compounds 298 E-value 1843.63
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.263 Low confidence Statistical Significance 0.203 Supporting Reference Compounds 258 E-value 1580.18