Showing Compound Card for Tolyl azide (CDB005696)

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Record Information
Version1.0
Created at2020-04-27 16:46:33 UTC
Updated at2021-01-04 18:49:09 UTC
CannabisDB IDCDB005696
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTolyl azide
Description1-Azido-4-methylbenzene also known as p-tolyl azide is a methylated derivative of azidobenzene in which the methyl substituent is positioned at C-4 of phenylazide. 1-Azido-4-methylbenzene belongs to the class of organic compounds known as phenylazides. Phenylazides are compounds containing a phenylazide moiety, which consists of a linear azide substituent attached to a phenyl group. 1-Azido-4-methylbenzene is possibly neutral. 1-Azido-4-methylbenzene or p-Tolyl azide is one of three structural isomers of Tolyl azide wherein the methyl group is substituted at three positions (the o-, m- and p- positions) of azidobenzene. Tolyl azides are found in cannabis smoke. 1-Azido-4-methylbenzene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H7N3
Average Molecular Weight133.15
Monoisotopic Molecular Weight133.064
IUPAC Name1-azido-4-methylbenzene
Traditional Name1-azido-4-methylbenzene
CAS Registry Number2101-86-2
SMILES
CC1=CC=C(C=C1)N=[N+]=[N-]
InChI Identifier
InChI=1S/C7H7N3/c1-6-2-4-7(5-3-6)9-10-8/h2-5H,1H3
InChI KeyYVXDRCDGBCOJHX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylazides. Phenylazides are compounds containing a phenylazide moiety, which consists of a linear azide substituent attached to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylazides
Direct ParentPhenylazides
Alternative Parents
Substituents
  • Phenylazide
  • Toluene
  • Azo imide
  • Azo compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
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
logP2.81ALOGPS
logP2.91ChemAxon
logS-1.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.39 m³·mol⁻¹ChemAxon
Polarizability13.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID121097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound137430
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available