| Common Name |
5,6,7,8-Tetrahydro-2,4-dimethylquinoline
| Description |
5,6,7,8-Tetrahydro-2,4-dimethylquinoline is found in herbs and spices. 5,6,7,8-Tetrahydro-2,4-dimethylquinoline is an alkaloid from the roots of Glycyrrhiza uralensis (Chinese licorice) 5,6,7,8-tetrahydro-2,4-dimethylquinoline belongs to the family of Hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29708 (5,6,7,8-Tetrahydro-2,4-dimethylquinoline)
| Synonyms |
Not Available
| Chemical Formlia |
C11H15N
| Average Molecliar Weight |
161.2435
| Monoisotopic Molecliar Weight |
161.120449485
| IUPAC Name |
2,4-dimethyl-5,6,7,8-tetrahydroquinoline
| Traditional Name |
2,4-dimethyl-5,6,7,8-tetrahydroquinoline
| CAS Registry Number |
60169-66-6
| SMILES |
CC1=NC2=C(CCCC2)C(C)=C1
| InChI Identifier |
InChI=1S/C11H15N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h7H,3-6H2,1-2H3
| InChI Key |
ZBIKAJHAGKBFKR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Quinolines and derivatives
| Direct Parent |
Hydroquinolines
| Alternative Parents |
Methylpyridines
Heteroaromatic compounds
Azacyclic compounds
Organopnictogen compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
Tetrahydroquinoline
Methylpyridine
Pyridine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Liquid
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point19 – 20 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.54 mg/mLALOGPS
logP3.32ALOGPS
logP2.73ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)7.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.59 m3·mol-1ChemAxon
Polarizability19.71 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000902
| KNApSAcK ID |
Not Available
| Chemspider ID |
4479485
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29708
| Metagene Link |
HMDB29708
| METLIN ID |
Not Available
| PubChem Compound |
5321849
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: LJH685
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 1182861