AFCDB: 2-Hydroxypyridine (FDB112195)

Record Information

Version

1.0

Creation date

2020-04-20 17:40:11 UTC

Update date

2020-04-21 18:02:40 UTC

Primary ID

FDB112195

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hydroxypyridine

Description

2-Hydroxypyridine, also known as alpha -pyridone or 2-pyridinol, belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone. 2-Hydroxypyridine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-hydroxypyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Hydroxypyridine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	320 g/L	ALOGPS
logP	0.64	ALOGPS
logP	1.05	ChemAxon
logS	0.53	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	2.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	33.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.2 m³·mol⁻¹	ChemAxon
Polarizability	9.2 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

Chemical Formula

C5H5NO

IUPAC name

pyridin-2-ol

InChI Identifier

InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)

InChI Key

UBQKCCHYAOITMY-UHFFFAOYSA-N

Isomeric SMILES

OC1=CC=CC=N1

Average Molecular Weight

95.0993

Monoisotopic Molecular Weight

95.037113787

Classification

Description

Belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Pyridinones

Alternative Parents

Substituents

Pyridinone
Dihydropyridine
Heteroaromatic compound
Lactam
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monohydroxypyridine (CHEBI:16540 )
a small molecule (2-HYDROXYPYRIDINE )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Hydroxypyridine, 1 TMS, GC-MS Spectrum	splash10-0udi-3900000000-b326651e42bb0bf10eb3	Spectrum
GC-MS	2-Hydroxypyridine, non-derivatized, GC-MS Spectrum	splash10-00kk-9000000000-7be5bb43b8d4efeef612	Spectrum
GC-MS	2-Hydroxypyridine, non-derivatized, GC-MS Spectrum	splash10-00kk-9000000000-4cb62ee57ab731935093	Spectrum
GC-MS	2-Hydroxypyridine, non-derivatized, GC-MS Spectrum	splash10-0udi-0900000000-1fea7566ea893b73b6e3	Spectrum
GC-MS	2-Hydroxypyridine, non-derivatized, GC-MS Spectrum	splash10-0udi-0900000000-37b117ff3df14c4ed231	Spectrum
GC-MS	2-Hydroxypyridine, non-derivatized, GC-MS Spectrum	splash10-0udi-3900000000-b326651e42bb0bf10eb3	Spectrum
GC-MS	2-Hydroxypyridine, non-derivatized, GC-MS Spectrum	splash10-0udi-1900000000-60c99c3a6b3cc2dbbd58	Spectrum
Predicted GC-MS	2-Hydroxypyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-9000000000-747619743b9601520a0b	Spectrum
Predicted GC-MS	2-Hydroxypyridine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0g4j-9300000000-8e2875030fc14961b6c9	Spectrum
Predicted GC-MS	2-Hydroxypyridine, 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-QQ , positive	splash10-0002-9000000000-a20818a6a8c5a2948508	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0002-9000000000-7853818b4dc566322716	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-3317c4817eb06b84cef9	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-4dcaf228edc375029273	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0ufr-9000000000-93805bd9f23cf0a64c91	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0002-9000000000-91777761a571b56d86bf	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - , positive	splash10-0002-9000000000-b5b4d0e3bdff2481efd2	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-8f91f1101787270f55f4	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-9000000000-90711bd4fe302f6ae169	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-9000000000-71b01ad27cb7ef8d9e9e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0002-9000000000-c0e392a7ffac70c81b35	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-de8294e223c7341658ff	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-9fbb1245dc9d8924e752	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-a3227b123546b7fdb4ac	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0ufr-9000000000-bc4db4bbb9e44e11e0d1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-9000000000-daefc815bc8445750297	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-4762afadc4bf6bdb3a12	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-86eb4b2aaf718cf7c8b5	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-ccdf3d44f5fd3066c5d2	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-59655b6363844bc20812	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-c41c99c1ebc3e63b5d08	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-edd999653de0dddfb7d7	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-01955f993bd759635550	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-9000000000-f0c40fc1f91854c2820f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-2c6103dab5a100099688	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

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

Food	Content Range	Average	Reference
Food			Reference

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

2-Hydroxypyridine (FDB112195)

Structure for FDB112195 (2-Hydroxypyridine)