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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.821583271);(26.01510062,1.470748805);(27.02292522,2.772771136);(39.01034922,1.370262113);(39.02292522,3.316677484);(40.01817382,1.323253336);(40.03074982,1.969159672);(41.02599842,1.988183326);(42.03382302,1.312418107);(43.04164762,1.259087803);(44.04947222,1.1627343);(50.00252462,0.8081456695);(51.01034922,1.088905131);(52.01817382,1.187335794);(63.01034922,1.219960815);(64.01817382,1.457466007);(65.02599842,2.596490857);(66.03382302,2.628256058);(67.04164762,3.559696406);(68.04947222,2.646837417);(79.04164762,0.7424307996);(80.04947222,1.519307954);(81.05729682,2.687335066);(82.06512142,1.051396279);(92.03689622,1.763963439);(92.04947222,1.102577373);(93.04472082,4.586535955);(106.0525454,0.8345914052);(107.06037,5.914921024);(108.0681946,39.82179568);(109.0709826,3.015171523)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(25.00727602,1.130120652);(27.02292522,1.72858592);(39.02292522,1.466256781);(40.01817382,1.067046113);(40.03074982,1.869156011);(41.02599842,1.668440805);(42.03382302,1.090933957);(63.01034922,1.110838514);(64.01817382,1.327099488);(65.02599842,2.121076683);(66.03382302,2.5106721);(67.04164762,2.637626133);(68.04947222,2.34946066);(80.04947222,2.203734523);(81.05729682,3.450055839);(82.06512142,1.259514721);(92.03689622,1.484006219);(92.04947222,1.003954714);(93.04472082,4.034024288);(107.06037,6.29456236);(108.0681946,36.43724291);(109.0709826,2.758904648)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(28.01872406,0.011337147);(41.03912516,0.2887499264);(42.03437413,0.0836580966);(44.05002419,0.0288116601);(52.01872406,0.2597108918);(53.01397303,0.0001183254);(58.06567426,0.0118349989);(66.03437413,0.0354840778);(68.05002419,1.344810731);(69.04527316,0.0541537289);(82.06567426,1.055123659);(92.05002419,0.9572378798);(93.04527316,0.0394769663);(109.0765733,95.82949191)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(28.01872406,0.009255265);(41.03912516,1.124033472);(42.03437413,0.9710997579);(44.05002419,0.002797552);(52.01872406,0.1572398504);(53.01397303,0.0011653441);(58.06567426,0.1356111531);(66.03437413,0.2134307189);(68.05002419,0.6034169487);(69.04527316,0.0981300638);(82.06567426,2.240240253);(92.05002419,0.4957588852);(93.04527316,0.3913115994);(109.0765733,93.55650914)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(28.01872406,5.617949708);(41.03912516,29.6926907);(42.03437413,10.66358308);(44.05002419,0.3720830921);(52.01872406,8.404191888);(53.01397303,0.8307193681);(58.06567426,0.3233694938);(66.03437413,4.278265316);(68.05002419,22.59591675);(69.04527316,2.140657243);(82.06567426,4.86052116);(92.05002419,2.862104887);(93.04527316,0.1790608493);(109.0765733,7.178886463)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(26.003074,0.0472598253);(39.0234751,0.0526071696);(40.01872406,0.0157599891);(42.03437413,0.0005283087);(50.003074,0.0010683168);(56.05002419,0.0152508372);(64.01872406,0.0089171656);(66.03437413,0.0122347757);(67.0296231,0.4638358337);(80.05002419,0.2303254263);(90.03437413,0.0515612773);(91.0296231,0.002427216);(107.0609232,99.09822386)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(26.003074,0.0427892405);(39.0234751,3.693549975);(40.01872406,0.1153269416);(42.03437413,0.0719211502);(50.003074,0.0145244627);(56.05002419,0.0395899223);(64.01872406,0.0041366536);(66.03437413,0.2188337204);(67.0296231,0.37620359);(80.05002419,0.3333929971);(90.03437413,0.6098070127);(91.0296231,0.0290284153);(107.0609232,94.45089592)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(26.003074,1.639860344);(39.0234751,15.35832391);(40.01872406,15.4476758);(42.03437413,0.2379864146);(50.003074,2.735930385);(56.05002419,5.56010039);(64.01872406,2.529255431);(66.03437413,2.161595771);(67.0296231,4.762129242);(80.05002419,1.97811905);(90.03437413,1.944966668);(91.0296231,4.76039902);(107.0609232,40.88365757)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(107.06147,100.0);(107.06147,100.0);(107.06147,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(90.03492,65.85);(107.06147,100.0);(107.06147,100.0);(107.06147,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(40.01927,76.88);(50.00362,100.0);(66.03492,28.69);(66.03492,28.69);(67.03017,27.59);(107.06147,36.84);(107.06147,36.84);(107.06147,36.84)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(109.07602,100.0);(109.07602,100.0);(109.07602,100.0);(109.07602,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(39.02293,13.27);(41.03858,13.85);(42.03383,28.86);(42.03383,28.86);(56.04948,12.18);(66.03383,12.08);(66.03383,12.08);(82.06513,41.3);(109.07602,100.0);(109.07602,100.0);(109.07602,100.0);(109.07602,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02293,47.46);(40.01818,61.12);(41.03858,79.37);(42.03383,100.0);(42.03383,100.0);(56.04948,66.77);(66.03383,30.14);(66.03383,30.14);(80.04948,21.83);(82.06513,21.64)

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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