Showing Compound 3-Acetyl-2,7-naphthyridine (FDB016315)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:22 UTC

Update date

2019-11-26 03:13:01 UTC

Primary ID

FDB016315

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Acetyl-2,7-naphthyridine

Description

3-Acetyl-2,7-naphthyridine belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom. 3-Acetyl-2,7-naphthyridine has been detected, but not quantified in, several different foods, such as red tea, fats and oils, herbs and spices, green tea, and teas (Camellia sinensis). This could make 3-acetyl-2,7-naphthyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Acetyl-2,7-naphthyridine.

CAS Number

73607-00-8

Structure

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

Synonyms

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Synonym	Source
1-(2,7-Naphthyridin-3-yl)-ethanone	HMDB
1-(2,7-Naphthyridin-3-yl)ethanone, 9ci	HMDB
1-(2,7-Naphthyridin-3-yl)ethanone, 9CI	db_source
2,7-Naphthyridine-3-methylketone	MeSH
3-Acetyl-2,7-naphthyridine	MeSH
Ethanone, 1-(2,7-naphthyridin-3-yl)-	biospider
Naphthyridylmethylketone	HMDB

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.64 g/L	ALOGPS
logP	0.98	ALOGPS
logP	0.47	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	4.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.85 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.23 m³·mol⁻¹	ChemAxon
Polarizability	17.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H8N2O

IUPAC name

1-(2,7-naphthyridin-3-yl)ethan-1-one

InChI Identifier

InChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3

InChI Key

VBBXXOOMKKQNNS-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)C1=CC2=CC=NC=C2C=N1

Average Molecular Weight

172.1833

Monoisotopic Molecular Weight

172.063662888

Classification

Description

Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridines

Alternative Parents

Substituents

Naphthyridine
Aryl alkyl ketone
Aryl ketone
Pyridine
Heteroaromatic compound
Ketone
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 69.76%; H 4.68%; N 16.27%; O 9.29%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Acetyl-2,7-naphthyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-059x-3900000000-a5c243d3eb72418f8520	Spectrum
Predicted GC-MS	3-Acetyl-2,7-naphthyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-41cedb7d00e7b7eac843	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-0900000000-0ac3e990c7c5e207d6d0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0900000000-45039c2c9af2fac467aa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-d8c9c01ec14da1e39852	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-114ec2b9ccf8dde40d39	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-289b6c39e18fe799583e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0900000000-9336d9e8875928740d21	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-4d63a8d640822047a23f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-1900000000-99f2d8e812f3055a04fc	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-95370f49b668a829b381	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-f7eea75e709aa772f169	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-1900000000-89d3977a916ba0276111	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

137230

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

155795

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37296

CRC / DFC (Dictionary of Food Compounds) ID

KQM18-E:KQM18-E

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

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Food	Content Range	Average	Reference

Black tea	Expected but not quantified	Not Available	DFC CODES
Green tea	Expected but not quantified	Not Available	DFC CODES
Herbal tea	Expected but not quantified	Not Available	DFC CODES
Red tea	Expected but not quantified	Not Available	DFC CODES