Showing Compound Card for 1-Methylfluorene (CDB005861)

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Record Information
Version1.0
Created at2020-04-27 17:03:53 UTC
Updated at2021-01-06 19:06:58 UTC
CannabisDB IDCDB005861
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Methylfluorene
Description1-Methylfluorene belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds which consist of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. 1-Methylfluorene is a methylated derivative of Fluorene. Fluorene forms white crystals that exhibit a characteristic, aromatic odor similar to that of naphthalene. It has a violet fluorescence, hence its name. For commercial purposes it is obtained from coal tar. Fluorene is insoluble in water and soluble in many organic solvents. 1-Methylfluorene is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC14H12
Average Molecular Weight180.25
Monoisotopic Molecular Weight180.0939
IUPAC Name1-methyl-9H-fluorene
Traditional Name1-methylfluorene
CAS Registry Number1730-37-6
SMILES
CC1=C2CC3=CC=CC=C3C2=CC=C1
InChI Identifier
InChI=1S/C14H12/c1-10-5-4-8-13-12-7-3-2-6-11(12)9-14(10)13/h2-8H,9H2,1H3
InChI KeyGKEUODMJRFDLJY-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
logP4.56ALOGPS
logP4.25ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)17.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity59.91 m³·mol⁻¹ChemAxon
Polarizability21.47 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 ID14844
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15604
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available