Showing Compound Card for 6-Methylphthalazine (CDB005546)

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Record Information
Version1.0
Created at2020-04-27 16:31:22 UTC
Updated at2021-01-04 20:37:46 UTC
CannabisDB IDCDB005546
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name6-Methylphthalazine
Description6-Methylphthalazine also known as 6-Methyl-2,3-benzodiazine, belongs to the class of organic compounds known as phthalazines. phthalazines are aromatic heterocyclic compounds containing a phthalazine moiety which consists of a benzene ring fused to a pyridazine forming a 2,3-benzodiazine skeleton. Pyridazine is a six-membered ring with two adjacent nitrogen atoms. 6-Methylphthalazine is also classified as a methylated derivative of Phthalazine. 6-Methylphthalazine is one of several structural isomers of methylphthalazine which is substituted by a methyl group at different positions. Methylphthalazines are found in marijuana smoke. 6-Methylphthalazine is formed during the combustion of cannabis ( Ref:DOI ). 
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC9H8N2
Average Molecular Weight144.18
Monoisotopic Molecular Weight144.0687
IUPAC Name6-methylphthalazine
Traditional Name6-methylphthalazine
CAS Registry Number78032-05-0
SMILES
CC1=CC2=CN=NC=C2C=C1
InChI Identifier
InChI=1S/C9H8N2/c1-7-2-3-8-5-10-11-6-9(8)4-7/h2-6H,1H3
InChI KeyNPOVJYAUMRFAQD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalazines. Phthalazines are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPhthalazines
Alternative Parents
Substituents
  • Phthalazine
  • Benzenoid
  • Pyridazine
  • Heteroaromatic compound
  • 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
logP1.03ALOGPS
logP1.28ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.26 m³·mol⁻¹ChemAxon
Polarizability15.29 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 ID13226872
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12679508
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available