Showing Compound Card for 1,6-Dimethyl-1H-indazole (CDB005553)

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Record Information
Version1.0
Created at2020-04-27 16:32:04 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005553
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,6-Dimethyl-1H-indazole
Description1,6-Dimethyl-1H-indazole belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole moiety which is structurally characterized by a pyrazole fused to a benzene. Pyrazole is a five-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 2) and three carbon atoms. 5,7-Dimethyl-1H-indazole is a strongly basic compound. 1,6-Dimethyl-1H-indazole is a dimethylated derivative of indazole. 1,6-Dimethyl-1H-indazole is one of several structural isomers of dimethyl-1H-indazole which is substituted by two methyl groups at different positions. Dimethylindazoles are found in marijuana smoke ( Ref:DOI ). 1,6-Dimethyl-1H-indazole is formed during the combustion of cannabis.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H10N2
Average Molecular Weight146.19
Monoisotopic Molecular Weight146.0844
IUPAC Name1,6-dimethyl-1H-indazole
Traditional Name1,6-dimethylindazole
CAS Registry NumberNot Available
SMILES
CN1N=CC2=C1C=C(C)C=C2
InChI Identifier
InChI=1S/C9H10N2/c1-7-3-4-8-6-10-11(2)9(8)5-7/h3-6H,1-2H3
InChI KeyKGRHFKRJDVCGMB-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
  • 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
logP1.78ALOGPS
logP1.93ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)1.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.33 m³·mol⁻¹ChemAxon
Polarizability16.4 ųChemAxon
Number of Rings2ChemAxon
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 ID15733520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21753094
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available