ContaminantDB: 1-(2-HYDROXYPHENYL)-3-(PYRIDIN-4-YL)PROPAN-1-ONE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:56 UTC

Update Date

2016-11-09 01:09:40 UTC

Accession Number

CHEM006093

Identification

Common Name

1-(2-HYDROXYPHENYL)-3-(PYRIDIN-4-YL)PROPAN-1-ONE

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₃NO₂

Average Molecular Mass

227.263 g/mol

Monoisotopic Mass

227.095 g/mol

CAS Registry Number

1186004-10-3

IUPAC Name

1-(2-hydroxyphenyl)-3-(pyridin-4-yl)propan-1-one

Traditional Name

1-(2-hydroxyphenyl)-3-(pyridin-4-yl)propan-1-one

SMILES

OC1=CC=CC=C1C(=O)CCC1=CC=NC=C1

InChI Identifier

InChI=1S/C14H13NO2/c16-13-4-2-1-3-12(13)14(17)6-5-11-7-9-15-10-8-11/h1-4,7-10,16H,5-6H2

InChI Key

NWIXWMAPTKKLID-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.42 g/L	ALOGPS
logP	2.15	ALOGPS
logP	2.94	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	5.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.61 m³·mol⁻¹	ChemAxon
Polarizability	24.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1390000000-8207bbcb4b2649658b3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1920000000-26183984bbadf07c18fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zml-9600000000-aa3748132bdf58ad663b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-31eae45a7cdff587a37c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3590000000-8c6c395008cc75b777b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9510000000-57678117a4802edc5627	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

44204990

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-(2-HYDROXYPHENYL)-3-(PYRIDIN-4-YL)PROPAN-1-ONE (CHEM006093)

Structure for CHEM006093: 1-(2-HYDROXYPHENYL)-3-(PYRIDIN-4-YL)PROPAN-1-ONE