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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-09 16:13:18 UTC
Update Date2019-07-23 07:15:36 UTC
HMDB IDHMDB0061025
Secondary Accession Numbers
  • HMDB61025
Metabolite Identification
Common Name5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
Description5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one is a very strong basic compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H14ClN3O
Average Molecular Weight251.712
Monoisotopic Molecular Weight251.082539792
IUPAC Name5-chloro-1-(piperidin-4-yl)-1H-1,3-benzodiazol-2-ol
Traditional Name5-chloro-1-(piperidin-4-yl)-1,3-benzodiazol-2-ol
CAS Registry NumberNot Available
SMILES
OC1=NC2=C(C=CC(Cl)=C2)N1C1CCNCC1
InChI Identifier
InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
InChI KeyDOAYWDKFDPSTSV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Aryl chloride
  • Aryl halide
  • N-substituted imidazole
  • Benzenoid
  • Piperidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Urea
  • Secondary aliphatic amine
  • Azacycle
  • Secondary amine
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound104607
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available