precursor

Showing entry for 2,6-dimethylpyrazine

Identification

PhytoHub ID
PHUB002351
Name
2,6-dimethylpyrazine
Systematic Name
2,6-dimethylpyrazine
Synonyms
  • 2,6-Dimethyl-1,4-diazine
  • 2,6-Dimethyl-pyrazine
  • 2,6-DMeP
CAS Number
108-50-9
Average Mass
108.144
Monoisotopic Mass
108.068748266
Chemical Formula
C6H8N2
IUPAC Name
2,6-dimethylpyrazine
InChI Key
HJFZAYHYIWGLNL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3
SMILES
CC1=CN=CC(C)=N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.83e+02 g/l
LogS (ALOGPS)
0.23
LogP (ALOGPS)
0.63
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
25.78
Refractivity
30.9272
Polarizability
11.868847178660205
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
2.137536803906645
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Diazines
Super-class
Organoheterocyclic compounds
Sub-class
Pyrazines
Direct Parent Name
Pyrazines
Alternative Parent Names
["Azacyclic compounds", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organonitrogen compounds", "Organopnictogen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aromatic heteromonocyclic compound", "Azacycle", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrazine"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-9c7893ac24151b7d1d782016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-28b9cea57c6481c96a642016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-0c9410f133dc565bffe52016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-009c433da111c3f58a6b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-f3af7ee5a27a31ac62532016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9600000000-854ff4a5310c6d449e6f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-1d4d8b4513a0185581992021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-5900000000-ccf491cc922a64bef4132021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxu-9100000000-9d303006af154773726b2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-0f7e6606314edbd6492a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9700000000-a50e54ec018925c4f6082021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-06aa400f310cd86471cb2021-09-22View Spectrum

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
2,6-dimethylpyrazine 6-methylpyrazine-2-carboxylic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC6H6N2O2138.042927441 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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