Record Information
Version1.0
Creation Date2016-05-22 05:38:05 UTC
Update Date2026-08-19 16:18:21 UTC
Accession NumberCHEM018889
Identification
Common NamePipofezine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H19N5O
Average Molecular Mass297.362 g/mol
Monoisotopic Mass297.159 g/mol
CAS Registry Number24886-52-0
IUPAC Name5-methyl-3-(4-methylpiperazin-1-yl)pyridazino[3,4-b][1,4]benzoxazine
Traditional Name9-methyl-6-(4-methylpiperazin-1-yl)-2-oxa-4,5,9-triazatricyclo[8.4.0.0³,⁸]tetradeca-1(14),3,5,7,10,12-hexaene
SMILESCN1CCN(CC1)C1=NN=C2OC3=CC=CC=C3N(C)C2=C1
InChI IdentifierInChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3
InChI KeySDYYIRPAZHJOLM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAlkyldiarylamines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Alkyldiarylamine
  • Diaryl ether
  • Dialkylarylamine
  • N-methylpiperazine
  • N-alkylpiperazine
  • Aminopyridazine
  • Imidolactam
  • Benzenoid
  • Pyridazine
  • Piperazine
  • 1,4-diazinane
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Ether
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen 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 Solubility1.28 g/LALOGPS
logP1.86ALOGPS
logP2.11ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)7.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.73 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity88.44 m³·mol⁻¹ChemAxon
Polarizability32.6 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-8c178560616b7b288b2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-1290000000-fe9e2552cfb808e26343Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-2900000000-f6d6d9e1e000b62218f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0190000000-29e8a3f47d5b4540ba7bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v01-0490000000-2aec12fb42a1eba7e903Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi0-1910000000-b48f6e1ab4552e6c1a46Spectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID159977
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available