Showing Compound 4-Phenylpyridine (FDB011123)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:28 UTC

Update date

2019-11-26 03:04:35 UTC

Primary ID

FDB011123

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Phenylpyridine

Description

4-Phenylpyridine belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 4-Phenylpyridine has been detected, but not quantified in, several different foods, such as herbal tea, herbs and spices, black tea, sweet oranges (Citrus sinensis), and red tea. This could make 4-phenylpyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Phenylpyridine.

CAS Number

939-23-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1-Methyl-4-phenylpyridinium	HMDB
4-Aza-1,1'-biphenyl	HMDB
4-Phenyl-pyridine	ChEMBL, HMDB
Cyperquat	HMDB
N-Methyl-4-phenylpyridine	HMDB
p-Phenylpyridine	MeSH
P-phenylpyridine	biospider
Phenyl-pyridine	HMDB
Pyridine, 4-phenyl-	biospider
Pyridine, phenyl-	biospider

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.4 g/L	ALOGPS
logP	2.4	ALOGPS
logP	2.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	5.08	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	1	ChemAxon
Refractivity	49.04 m³·mol⁻¹	ChemAxon
Polarizability	17.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H9N

IUPAC name

4-phenylpyridine

InChI Identifier

InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H

InChI Key

JVZRCNQLWOELDU-UHFFFAOYSA-N

Isomeric SMILES

C1=CC=C(C=C1)C1=CC=NC=C1

Average Molecular Weight

155.1959

Monoisotopic Molecular Weight

155.073499293

Classification

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

4-phenylpyridine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 274-275°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	2.59	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 5.35 (25°)	DFC
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 85.13%; H 5.84%; N 9.03%	DFC
Melting Point	Mp 77-78°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Phenylpyridine, non-derivatized, GC-MS Spectrum	splash10-0a4i-4900000000-10e14e0d648ed0b56707	Spectrum
GC-MS	4-Phenylpyridine, non-derivatized, GC-MS Spectrum	splash10-0a4i-4900000000-10e14e0d648ed0b56707	Spectrum
Predicted GC-MS	4-Phenylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-0900000000-85259f8d9ea92af450b3	Spectrum
Predicted GC-MS	4-Phenylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	4-Phenylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a6r-0900000000-fe67755f3a6f726d71c7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a6r-0900000000-fe67755f3a6f726d71c7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 61V, Positive	splash10-0a4i-0900000000-8c62ca28955e3c08c14d	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-6b78b624d077f063474e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-5be9b32d9d3e3491c5bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-3900000000-e98a858afea13ed6626a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-e3a046f2fa89c2924dc5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-e4d968bfc2db7ca205da	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-1900000000-a28ea482d9fd45c1de3f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-dad8c928447125c7059a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-24c2b0ba340c0ccf2467	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-1900000000-fef72f47c86d6eda27a8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-c96b9f679f0b9bcb2557	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-c942db8b89d28e9d26f3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-2900000000-b670de498d6dc479d25f	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33123

CRC / DFC (Dictionary of Food Compounds) ID

FZN47-Z:FZN47-Z

EAFUS ID

Not Available

Dr. Duke ID

4-PHENYL-PYRIDINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound 4-Phenylpyridine (FDB011123)

Structure for FDB011123 (4-Phenylpyridine)