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Record Information
Version3.6
Creation Date2013-07-22 19:51:50 UTC
Update Date2017-08-15 23:27:40 UTC
HMDB IDHMDB0061162
Secondary Accession Numbers
  • HMDB61162
Metabolite Identification
Common NameN-Mononitrosopiperazine
DescriptionN-Mononitrosopiperazine is a metabolite of piperazine. Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. The piperazines are a broad class of chemical compounds, many with important pharmacological properties, which contain a core piperazine functional group. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC5H10N2O
Average Molecular Weight114.1457
Monoisotopic Molecular Weight114.079312952
IUPAC Name4-nitrosopiperidine
Traditional Name4-nitrosopiperidine
CAS Registry NumberNot Available
SMILES
O=NC1CCNCC1
InChI Identifier
InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2
InChI KeyGYOBZYGGVLLHBK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as nitrosopiperidines. These are piperidines with a nitroso functional group attached to the piperidine ring.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassPiperidines
Direct ParentNitrosopiperidines
Alternative Parents
Substituents
  • 4-nitrosopiperidine
  • C-nitroso compound
  • Secondary aliphatic amine
  • Organic nitroso compound
  • Secondary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility28.6 mg/mLALOGPS
logP0.13ALOGPS
logP-0.4ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)17.37ChemAxon
pKa (Strongest Basic)10.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30 m3·mol-1ChemAxon
Polarizability11.95 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00949
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDNot Available
      KNApSAcK IDNot Available
      Chemspider IDNot Available
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      NuGOwiki LinkHMDB0061162
      METLIN IDNot Available
      PubChem Compound53864161
      PDB IDNot Available
      ChEBI IDNot Available
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General ReferencesNot Available