Showing Compound Card for 3-Methyl-4-phenylcinnoline (CDB005764)

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Record Information
Version1.0
Created at2020-04-27 16:53:25 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005764
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Methyl-4-phenylcinnoline
Description3-Methyl-4-phenylcinnoline, belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group. 3-Methyl-4-phenylcinnoline is one of several structural isomers of methyl phenylcinnoline wherein the methyl and phenyl groups are substituted at different positions of cinnoline. 3-Methyl-4-phenylcinnoline also belongs to the class of compounds known as cinnolines. Cinnolines are heterocyclic compounds consisting of the cental core of 1,2-diaza naphthalene. Methylphenylcinnolines are found in cannabis smoke. 3-Methyl-4-phenylcinnoline is formed during the combustion of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC15H12N2
Average Molecular Weight220.28
Monoisotopic Molecular Weight220.1
IUPAC Name3-methyl-4-phenylcinnoline
Traditional Name3-methyl-4-phenylcinnoline
CAS Registry Number21039-71-4
SMILES
CC1=C(C2=CC=CC=C2)C2=CC=CC=C2N=N1
InChI Identifier
InChI=1S/C15H12N2/c1-11-15(12-7-3-2-4-8-12)13-9-5-6-10-14(13)17-16-11/h2-10H,1H3
InChI KeyUKKAJROPHKEVDR-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP3.24ALOGPS
logP2.93ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)3.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.57 m³·mol⁻¹ChemAxon
Polarizability24.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ID526876
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound606112
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available