2,6-Dimethylpyridine

Basic Info

Common Name2,6-Dimethylpyridine(F07350)
2D Structure
FRCD IDF07350
CAS Number108-48-5
PubChem CID7937
FormulaC7H9N
IUPAC Name

2,6-dimethylpyridine

InChI Key

OISVCGZHLKNMSJ-UHFFFAOYSA-N

InChI

InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3

Canonical SMILES

CC1=NC(=CC=C1)C

Isomeric SMILES

CC1=NC(=CC=C1)C

Wikipedia2,6-Dimethylpyridine
Synonyms
        
            108-48-5
        
            alpha,alpha'-Dimethylpyridine
        
            2,6-Dimethylpyridine
        
            2,6-LUTIDINE
        
            Lutidine
        
            Pyridine, 2,6-dimethyl-
        
            2,6-Dimethypyridine
        
            alpha,alpha'-Lutidine
        
            2,6-dimethyl-pyridine
        
            HSDB 79
Classifies
                

                  
                    Food Additive
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassPyridines and derivatives
SubclassMethylpyridines
Intermediate Tree NodesNot available
Direct ParentMethylpyridines
Alternative Parents
Molecular FrameworkAromatic heteromonocyclic compounds
SubstituentsMethylpyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Properties

Property NameProperty Value
Molecular Weight107.156
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Complexity62.8
Monoisotopic Mass107.073
Exact Mass107.073
XLogP1.7
Formal Charge0
Heavy Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9846
Human Intestinal AbsorptionHIA+0.9916
Caco-2 PermeabilityCaco2+0.8842
P-glycoprotein SubstrateNon-substrate0.7989
P-glycoprotein InhibitorNon-inhibitor0.9818
Non-inhibitor1.0000
Renal Organic Cation TransporterNon-inhibitor0.8413
Distribution
Subcellular localizationLysosome0.4776
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8315
CYP450 2D6 SubstrateNon-substrate0.8253
CYP450 3A4 SubstrateNon-substrate0.7487
CYP450 1A2 InhibitorNon-inhibitor0.5815
CYP450 2C9 InhibitorNon-inhibitor0.8373
CYP450 2D6 InhibitorNon-inhibitor0.6862
CYP450 2C19 InhibitorNon-inhibitor0.5728
CYP450 3A4 InhibitorNon-inhibitor0.9363
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9316
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9668
Non-inhibitor0.9471
AMES ToxicityNon AMES toxic0.9054
CarcinogensNon-carcinogens0.8762
Fish ToxicityLow FHMT0.8021
Tetrahymena Pyriformis ToxicityHigh TPT0.5516
Honey Bee ToxicityHigh HBT0.5172
BiodegradationNot ready biodegradable0.6110
Acute Oral ToxicityII0.5109
Carcinogenicity (Three-class)Non-required0.5601
Model Value Unit
Absorption
Aqueous solubility0.4423LogS
Caco-2 Permeability1.9003LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3654LD50, mol/kg
Fish Toxicity2.3378pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3471pIGC50, ug/L

References

TitleJournalDatePubmed ID
[Analysis and evaluation of the impurity of felodipine and its tablets].Yao Xue Xue Bao2012 Feb22512035