3-Acetyl-2,7-naphthyridine (CHEM030812)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:11:13 UTC
Update Date2016-11-09 01:19:08 UTC
Accession NumberCHEM030812
Identification
Common Name3-Acetyl-2,7-naphthyridine
ClassSmall Molecule
Description3-Acetyl-2,7-naphthyridine is found in fats and oils. 3-Acetyl-2,7-naphthyridine is an alkaloid from valerian (Valeriana officinalis).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,7-Naphthyridine-3-methylketoneMeSH
1-(2,7-Naphthyridin-3-yl)-ethanoneHMDB
1-(2,7-Naphthyridin-3-yl)ethanone, 9ciHMDB
NaphthyridylmethylketoneHMDB
3-Acetyl-2,7-naphthyridineMeSH
Chemical FormulaC10H8N2O
Average Molecular Mass172.183 g/mol
Monoisotopic Mass172.064 g/mol
CAS Registry Number73607-00-8
IUPAC Name1-(2,7-naphthyridin-3-yl)ethan-1-one
Traditional Name1-(2,7-naphthyridin-3-yl)ethanone
SMILESCC(=O)C1=CC2=CC=NC=C2C=N1
InChI IdentifierInChI=1S/C10H8N2O/c1-7(13)10-4-8-2-3-11-5-9(8)6-12-10/h2-6H,1H3
InChI KeyVBBXXOOMKKQNNS-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 Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings.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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassNaphthyridines
Direct ParentNaphthyridines
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.64 g/LALOGPS
logP0.98ALOGPS
logP0.47ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)14.91ChemAxon
pKa (Strongest Basic)4.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.23 m³·mol⁻¹ChemAxon
Polarizability17.61 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-059x-3900000000-a5c243d3eb72418f8520Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-41cedb7d00e7b7eac843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0900000000-0ac3e990c7c5e207d6d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0900000000-45039c2c9af2fac467aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-d8c9c01ec14da1e39852Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-114ec2b9ccf8dde40d39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-289b6c39e18fe799583eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-0900000000-9336d9e8875928740d21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-4d63a8d640822047a23fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-1900000000-99f2d8e812f3055a04fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-95370f49b668a829b381Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-f7eea75e709aa772f169Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-1900000000-89d3977a916ba0276111Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037296
FooDB IDFDB016315
Phenol Explorer IDNot Available
KNApSAcK IDC00054660
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID137230
ChEBI IDNot Available
PubChem Compound ID155795
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.