Showing Compound Card for 1-butyl-2-azaindole (CDB005644)

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Record Information
Version1.0
Created at2020-04-27 16:41:20 UTC
Updated at2021-01-04 18:49:01 UTC
CannabisDB IDCDB005644
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-butyl-2-azaindole
Description1-Butyl-2-azaindole also known as 1-butylindazole is an alkylindazole. It is a butylated derivative of indazole and one of several alkylated isomers of indazole. More formally, 1-Butyl-2-azaindole belongs to the class of organic compounds known as indazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a pyrazoline ring (five-member ring containing two nitrogen atoms, 3 carbon atoms and one double bond). 1-Butyl-2-azaindole is one of several structural isomers of butyl-2-azaindole which can be substituted by one butyl group at different positions of the benzene and pyrazoline rings. Butyl-2-azaindoles are found in marijuana smoke. 1-Butyl-2-azaindole is formed during the combustion of cannabis ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC11H14N2
Average Molecular Weight174.25
Monoisotopic Molecular Weight174.1157
IUPAC Name1-butyl-1H-1,3-benzodiazole
Traditional Name1-butyl-1,3-benzodiazole
CAS Registry Number4886-30-0
SMILES
CCCCN1C=NC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H14N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,9H,2-3,8H2,1H3
InChI KeySHPPDRZENGVOOR-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
  • Benzenoid
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.23ALOGPS
logP2.81ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)5.62ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.74 m³·mol⁻¹ChemAxon
Polarizability20.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID363308
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound410458
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available