Showing Compound Card for 2-methylindazole (CDB005981)

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Record Information
Version1.0
Created at2020-04-27 17:17:04 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB005981
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-methylindazole
Description2-Methylindazole also known as 2-Methyl-2H-indazole belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. 2-Methyl-2H-indazole is a moderately basic compound (based on its pKa). 2-Methylindazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC8H8N2
Average Molecular Weight132.17
Monoisotopic Molecular Weight132.0687
IUPAC Name2-methyl-2H-indazole
Traditional Name2-methylindazole
CAS Registry Number4838-00-0
SMILES
CN1C=C2C=CC=CC2=N1
InChI Identifier
InChI=1S/C8H8N2/c1-10-6-7-4-2-3-5-8(7)9-10/h2-6H,1H3
InChI KeyOAZHXZJUWHKFMP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrazoles
Sub ClassIndazoles
Direct ParentIndazoles
Alternative Parents
Substituents
  • Indazole
  • Benzopyrazole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrazole
  • 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
logP1.98ALOGPS
logP1.78ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)1.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.04 m³·mol⁻¹ChemAxon
Polarizability14.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 ID121989
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound138364
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available