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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:00:21 UTC
Update Date2022-09-22 18:34:54 UTC
HMDB IDHMDB0341409
Secondary Accession NumbersNone
Metabolite Identification
Common NameZolpidem phenyl-4-carboxylic acid
DescriptionZolpidem Carboxylic Acid, also known as zolpidem carboxylate or ZCA CPD, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Zolpidem Carboxylic Acid is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
Zolpidem carboxylateGenerator
ZCA CPDMeSH
4-{3-[(dimethylcarbamoyl)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl}benzoateGenerator
Chemical FormulaC19H19N3O3
Average Molecular Weight337.3725
Monoisotopic Molecular Weight337.142641489
IUPAC Name4-{3-[(dimethylcarbamoyl)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl}benzoic acid
Traditional Name4-{3-[(dimethylcarbamoyl)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl}benzoic acid
CAS Registry NumberNot Available
SMILES
CN(C)C(=O)CC1=C(N=C2C=CC(C)=CN12)C1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C19H19N3O3/c1-12-4-9-16-20-18(13-5-7-14(8-6-13)19(24)25)15(22(16)11-12)10-17(23)21(2)3/h4-9,11H,10H2,1-3H3,(H,24,25)
InChI KeyFELZONDEFBLTSP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 5-phenylimidazole
  • 4-phenylimidazole
  • Benzoic acid or derivatives
  • Imidazo[1,2-a]pyridine
  • Benzoic acid
  • Imidazopyridine
  • Benzoyl
  • Methylpyridine
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
PropertyValueSource
logP2.5ALOGPS
logP0.61ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)3.87ChemAxon
pKa (Strongest Basic)5.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.8 m³·mol⁻¹ChemAxon
Polarizability36.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
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 Compound11966044
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 References
  1. Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]