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1-Pyridinyl-2-Propan-1-One Details

: IUPAC Name
1-pyridin-2-ylpropan-2-one
:Chemical Class
Ketone
:CAS Registry Number
09-02-02
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID95910
Molecular Weight (mg/mol)135.163
Molecular FormulaC8H9NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name1-pyridin-2-ylpropan-2-one
Canonical SMILESCC(=O)Cc1ccccn1
PUBCHEM IUPAC INCHIKEYTZTXTIBZSSSFDI-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.326

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA30
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP980.873
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.27508 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 09-02-02
2 09-02-02 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 09-02-02 1-Pyridinyl-2-Propan-1-One

Compound Image


2D Structure

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(External database - ChemAxon)