ChemFOnt: Showing chemical card for 3-Acetyl-2,7-naphthyridine (CFc000018224)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:08:35 UTC

Chemfont ID

CFc000018224

Molecule Identification

Common Name

3-Acetyl-2,7-naphthyridine

Definition

3-Acetyl-2,7-naphthyridine is found in fats and oils. 3-Acetyl-2,7-naphthyridine is an alkaloid from valerian (Valeriana officinalis).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,7-Naphthyridine-3-methylketone	MeSH
1-(2,7-Naphthyridin-3-yl)-ethanone	HMDB
1-(2,7-Naphthyridin-3-yl)ethanone, 9ci	HMDB
Naphthyridylmethylketone	HMDB
3-Acetyl-2,7-naphthyridine	MeSH

Chemical Formula

C₁₀H₈N₂O

Average Molecular Weight

172.1833

Monoisotopic Molecular Weight

172.063662888

IUPAC Name

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

Traditional Name

1-(2,7-naphthyridin-3-yl)ethanone

CAS Registry Number

73607-00-8

SMILES

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

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

Chemical Taxonomy

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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037296)
Cytoplasm (HMDB: HMDB0037296)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037296)

Source

Exogenous

Exogenous (HMDB: HMDB0037296)

Food

Food (HMDB: HMDB0037296)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0037296)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037296)

Physical Properties

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

External Links

HMDB ID

HMDB0037296

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016315

KNApSAcK ID

C00054660

Chemspider ID

137230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155795

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Acetyl-2,7-naphthyridine (CFc000018224)

MOL for CFc000018224 (3-Acetyl-2,7-naphthyridine)

3D MOL for CFc000018224 (3-Acetyl-2,7-naphthyridine)

3D SDF for CFc000018224 (3-Acetyl-2,7-naphthyridine)

3D-SDF for CFc000018224 (3-Acetyl-2,7-naphthyridine)

PDB for CFc000018224 (3-Acetyl-2,7-naphthyridine)

3D PDB for CFc000018224 (3-Acetyl-2,7-naphthyridine)

SMILES for CFc000018224 (3-Acetyl-2,7-naphthyridine)

INCHI for CFc000018224 (3-Acetyl-2,7-naphthyridine)

Structure for CFc000018224 (3-Acetyl-2,7-naphthyridine)

3D Structure for CFc000018224 (3-Acetyl-2,7-naphthyridine)