Pseudooxynicotine (CHEM035133)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:30:56 UTC
Update Date2016-11-09 01:21:15 UTC
Accession NumberCHEM035133
Identification
Common NamePseudooxynicotine
ClassSmall Molecule
DescriptionAn aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-(Methylamino)-1-(3-pyridinyl)-1-butanoneChEBI
4-(Methylamino)-1-(3-pyridyl)-1-butanoneChEBI
4-(Methylamino)-1-(pyridin-3-yl)butan-1-oneKegg
Chemical FormulaC10H14N2O
Average Molecular Mass178.231 g/mol
Monoisotopic Mass178.111 g/mol
CAS Registry Number2055-23-4
IUPAC Name4-(methylamino)-1-(pyridin-3-yl)butan-1-one
Traditional Namepseudooxynicotine
SMILESCNCCCC(=O)C1=CC=CN=C1
InChI IdentifierInChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3
InChI KeySGDIDUFQYHRMPR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Gamma-aminoketone
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility7.2 g/LALOGPS
logP0.36ALOGPS
logP0.35ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)15.84ChemAxon
pKa (Strongest Basic)10.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.89 m³·mol⁻¹ChemAxon
Polarizability20.2 ųChemAxon
Number of Rings1ChemAxon
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, Positivesplash10-0a4l-8900000000-a51d7230ba64ee05b9bfSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-864e3a7b118c43c28ab9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-aa5527fd5a4939d5db96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-6e453ee4f5fffb43f0f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-3d5c5ae2acb462ff372eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-772a8d554e7586b358c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9400000000-1eb60cdce5693a6699c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-ba736bf097495f199225Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-3900000000-51e47f5c6d14a31b8725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9400000000-6b4f5e53b780312a852cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-403f45bf7fa583376662Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5900000000-64491dac933fd429afa6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ou-9100000000-f2b7446f5c11b5b26757Spectrum
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 IDHMDB0001240
FooDB IDFDB022506
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-14092
METLIN ID6100
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID421
ChEBI ID37753
PubChem Compound ID434
Kegg Compound IDC20361
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17464070
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18203859
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19060159
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21637938
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22267672
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=8512249
7. Kisaki, Takuro; Maeda, Susumu; Sasaki, So; Mikami, Yoichi; Uchida, Setsuko. Pseudooxynicotine. Jpn. Kokai Tokkyo Koho (1977), 6 pp.