Showing Compound Card for Isoquinoline, 1-ethyl-4-methyl- (CDB006010)

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Record Information
Version1.0
Created at2020-04-27 17:20:09 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006010
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameIsoquinoline, 1-ethyl-4-methyl-
Description1-Ethyl-4-methyl-isoquinoline belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. 1-Ethyl-4-methyl-Isoquinoline is a very strong basic compound (based on its pKa). 1-Ethyl-4-methyl-isoquinoline 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 FormulaC12H13N
Average Molecular Weight171.24
Monoisotopic Molecular Weight171.1048
IUPAC Name1-ethyl-4-methylisoquinoline
Traditional Name1-ethyl-4-methylisoquinoline
CAS Registry NumberNot Available
SMILES
CCC1=NC=C(C)C2=CC=CC=C12
InChI Identifier
InChI=1S/C12H13N/c1-3-12-11-7-5-4-6-10(11)9(2)8-13-12/h4-8H,3H2,1-2H3
InChI KeyXPWADUSIXUKMHJ-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
logP3.49ALOGPS
logP3.09ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)6.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity54.61 m³·mol⁻¹ChemAxon
Polarizability20.03 ųChemAxon
Number of Rings2ChemAxon
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 ID61291062
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13436321
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available