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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:51:47 UTC
Update Date2019-07-23 06:35:20 UTC
HMDB IDHMDB0041988
Secondary Accession Numbers
  • HMDB41988
Metabolite Identification
Common NamePinazepam
DescriptionPinazepam, also known as domar or duna, belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review very few articles have been published on Pinazepam.
Structure
Data?1563863720
Synonyms
ValueSource
DomarKegg
7-Chloro-1-propargyl-5-phenyl-2H-1,4-benzodiazepin-2-oneHMDB
DunaHMDB
7-Chloro-5-phenyl-1-propargyl-1,4-benzodiazepin-2- oneHMDB
PropazepamHMDB
Tedec meiji brand OF pinazepamHMDB
Chemical FormulaC18H13ClN2O
Average Molecular Weight308.762
Monoisotopic Molecular Weight308.071640755
IUPAC Name7-chloro-5-phenyl-1-(prop-2-yn-1-yl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
Traditional Namedomar
CAS Registry Number52463-83-9
SMILES
ClC1=CC2=C(C=C1)N(CC#C)C(=O)CN=C2C1=CC=CC=C1
InChI Identifier
InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChI KeyMFZOSKPPVCIFMT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodiazepines
Sub Class1,4-benzodiazepines
Direct Parent1,4-benzodiazepines
Alternative Parents
Substituents
  • 1,4-benzodiazepine
  • Alpha-amino acid or derivatives
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Ketimine
  • Lactam
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Acetylide
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organic oxygen compound
  • Imine
  • Organochloride
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point141 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0092 g/LALOGPS
logP10(3.39) g/LALOGPS
logP10(3.3) g/LChemAxon
logS10(-4.5) g/LALOGPS
pKa (Strongest Basic)2.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity87.39 m³·mol⁻¹ChemAxon
Polarizability31.98 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PinazepamClC1=CC2=C(C=C1)N(CC#C)C(=O)CN=C2C1=CC=CC=C13825.2Standard polar33892256
PinazepamClC1=CC2=C(C=C1)N(CC#C)C(=O)CN=C2C1=CC=CC=C12583.4Standard non polar33892256
PinazepamClC1=CC2=C(C=C1)N(CC#C)C(=O)CN=C2C1=CC=CC=C12513.7Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13335
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID36899
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPinazepam
METLIN IDNot Available
PubChem Compound40391
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