precursor

Showing entry for 2,5-dimethylpyrazine

Identification

PhytoHub ID
PHUB002349
Name
2,5-dimethylpyrazine
Systematic Name
Not Available
Synonyms
  • 2,5-Dimethyl-1,4-diazine
  • 2,5-Dimethyl-pyrazine
  • 2,5-Dimethylparadiazine
  • 2,5-Dimethylpiazine
  • 2,5-DMeP
  • 2,5-DMP
CAS Number
123-32-0
Average Mass
108.144
Monoisotopic Mass
108.068748266
Chemical Formula
C6H8N2
IUPAC Name
2,5-dimethylpyrazine
InChI Key
LCZUOKDVTBMCMX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
SMILES
CC1=CN=C(C)C=N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.84e+02 g/l
LogS (ALOGPS)
0.23
LogP (ALOGPS)
0.62
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
25.78
Refractivity
30.9272
Polarizability
11.91272955330324
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.5864940624182495
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
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-4900000000-7e680d62ffa714f804032017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-9b8f23be4c9d8c94f24d2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-b0964dc373b182b8f4c42015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9x-9000000000-dc3ffe8529561fb7b1cb2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-032c8099a4abe667a4b92015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-58fa248974f5ade4ee462015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-890f0c8c1e9a4f4bf6ff2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-1d4d8b4513a0185581992021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5900000000-53b7bc7c89378de544822021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-d47061f2d3232fef83182021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-3900000000-a2cd546c692d476da7562021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9400000000-696590183181b11c1a142021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9000000000-c5a37365c74d0ec835372021-09-24View 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
2,5-dimethylpyrazine 5-methylpyrazine-2-carboxylic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC6H6N2O2138.042927441 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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