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 Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSEI-BpositiveNot AvailableView Spectrum(39.0,16.88);(40.0,40.8);(41.0,2.98);(42.0,99.99);(43.0,5.72);(53.0,1.02);(54.0,1.03);(61.0,1.03);(66.0,2.1);(67.0,5.96);(80.0,7.57);(81.0,30.12);(82.0,2.1);(107.0,8.02);(108.0,60.96);(109.0,16.74)
GC-MSEI-BpositiveNot AvailableView Spectrum(39.0,16.88);(40.0,40.8);(41.0,2.98);(42.0,99.99);(43.0,5.72);(53.0,1.02);(54.0,1.03);(61.0,1.03);(66.0,2.1);(67.0,5.96);(80.0,7.57);(81.0,30.12);(82.0,2.1);(107.0,8.02);(108.0,60.96);(109.0,16.74)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(26.01510062,1.058975957);(27.01034922,0.8453592906);(27.02292522,2.311712611);(28.03074982,0.9883259006);(39.01034922,1.518767261);(39.02292522,1.85099595);(40.01817382,2.597181916);(40.03074982,2.038012337);(41.02599842,2.22321714);(51.01034922,2.205139715);(52.01817382,2.734598749);(53.02599842,2.12582426);(54.03382302,2.366436434);(55.04164762,2.352635481);(56.04947222,1.11497285);(57.05729682,1.336420143);(58.06512142,0.9257110599);(67.04164762,1.392684173);(77.02599842,0.84422203);(78.03382302,1.074803128);(79.04164762,0.8944902497);(80.04947222,1.807825238);(81.05729682,3.019504127);(82.06512142,1.443660204);(92.03689622,1.706884797);(92.04947222,0.9308881795);(93.04472082,4.495978256);(106.0525454,0.8637733163);(107.06037,7.154616649);(108.0681946,40.69508831);(109.0709826,3.081294284)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(26.01510062,0.889856444);(27.02292522,1.942529809);(39.01034922,1.27621862);(39.02292522,1.400440661);(40.01817382,2.182409382);(40.03074982,1.785254884);(41.02599842,1.868167153);(41.03857442,0.8552893963);(51.01034922,1.852976711);(52.01817382,2.29788061);(53.02599842,1.786328012);(54.03382302,1.988514183);(55.04164762,1.976917256);(56.04947222,0.9369105777);(57.05729682,1.122992518);(67.04164762,1.170271126);(78.03382302,0.903156);(80.04947222,1.519113751);(81.05729682,2.537286317);(82.06512142,1.213106234);(92.03689622,1.434293598);(92.04947222,0.9588900262);(93.04472082,3.777966059);(107.06037,6.012017258);(108.0681946,34.09275685);(109.0709826,2.581388103)
LC-MS/MSNot AvailablepositiveNot AvailableView Spectrum(55.054928,5.51245);(58.106121,0.992337);(59.185635,1.04972);(65.039268,1.146756);(66.061546,0.956714);(67.054901,72.342229);(67.134315,0.956977);(69.070557,1.498787);(71.722992,1.082216);(73.781136,0.943277);(74.595703,0.907215);(75.212021,0.98233);(79.054573,4.505469);(79.286423,1.055872);(81.070381,36.250567);(81.192619,1.186753);(82.065575,1.530943);(91.054688,1.768915);(91.917458,1.108811);(92.686058,1.093057);(94.041603,6.243134);(107.049347,4.873932);(107.085686,2.212329);(109.010849,11.630513);(109.064957,63.756597);(109.076149,100.0);(109.084106,16.715494);(109.101303,95.748083);(110.060097,9.960399);(110.071358,5.471359)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(27.0234751,0.009435219);(28.01872406,0.0023609832);(29.03912516,0.00108642);(41.03912516,0.2662040645);(42.03437413,0.0464332353);(52.01872406,0.2201340694);(53.01397303,0.0001186688);(54.03437413,0.2901247851);(56.05002419,0.1983836169);(58.06567426,0.0350777037);(66.03437413,0.0033661947);(69.04527316,0.0543927491);(78.03437413,0.0988863768);(80.05002419,0.5244484994);(81.04527316,0.0780820875);(82.06567426,1.7451603);(83.06092322,0.0397879006);(109.0765733,96.38651713)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.1006120029);(28.01872406,0.0286680353);(29.03912516,0.0134281915);(41.03912516,1.491480003);(42.03437413,0.4258600799);(52.01872406,0.5444063289);(53.01397303,0.0011079717);(54.03437413,4.339628392);(56.05002419,2.341048653);(58.06567426,0.8241763805);(66.03437413,0.0172892313);(69.04527316,0.0907514984);(78.03437413,0.5744657412);(80.05002419,1.485987244);(81.04527316,0.11704781);(82.06567426,2.791390654);(83.06092322,0.2413489265);(109.0765733,84.57130286)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,6.795459045);(28.01872406,0.9387264085);(29.03912516,0.4210651867);(41.03912516,11.21860408);(42.03437413,17.95601571);(52.01872406,6.515915049);(53.01397303,0.9168899098);(54.03437413,11.28959032);(56.05002419,7.733374384);(58.06567426,0.3156501005);(66.03437413,1.894321858);(69.04527316,2.479764447);(78.03437413,1.341887018);(80.05002419,9.073874898);(81.04527316,0.7446877636);(82.06567426,11.30051818);(83.06092322,0.3181927871);(109.0765733,8.745462853)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(26.003074,0.0358053004);(28.01872406,0.0002335631);(39.0234751,0.0507980928);(40.01872406,0.0099669865);(50.003074,0.0011750024);(52.01872406,0.0258895067);(54.03437413,0.0232326897);(56.05002419,0.0021364397);(67.0296231,0.4557209564);(76.01872406,0.0019743889);(78.03437413,0.0053831392);(79.0296231,0.0215816697);(80.05002419,0.0608834827);(81.04527316,0.0099533329);(107.0609232,99.29526545)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(26.003074,0.0745481877);(28.01872406,0.0290564862);(39.0234751,3.672331404);(40.01872406,0.0116896126);(50.003074,0.0456922501);(52.01872406,0.6682520241);(54.03437413,0.7522653164);(56.05002419,0.1676371283);(67.0296231,0.3670957861);(76.01872406,0.013497732);(78.03437413,0.0453726721);(79.0296231,0.0963254198);(80.05002419,0.1649676174);(81.04527316,0.1982218548);(107.0609232,93.69304651)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(26.003074,1.085154589);(28.01872406,0.0662199437);(39.0234751,16.9263712);(40.01872406,1.523528386);(50.003074,2.281059345);(52.01872406,4.065378571);(54.03437413,5.26118666);(56.05002419,1.422036547);(67.0296231,5.852085266);(76.01872406,1.115979441);(78.03437413,1.46316934);(79.0296231,0.4236808167);(80.05002419,2.610463609);(81.04527316,0.5442127407);(107.0609232,55.35947354)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(107.06147,100.0);(107.06147,100.0);(107.06147,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(40.01927,38.09);(52.01927,10.64);(52.01927,10.64);(76.01927,9.86);(107.06147,100.0);(107.06147,100.0);(107.06147,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(40.01927,100.0);(50.00362,12.96);(52.01927,10.37);(52.01927,10.37)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(54.03383,7.64);(54.03383,7.64);(68.04948,13.66);(82.06513,5.23);(83.06037,8.12);(109.07602,100.0);(109.07602,100.0);(109.07602,100.0);(109.07602,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(41.03858,29.27);(54.03383,31.65);(54.03383,31.65);(56.04948,25.15);(56.04948,25.15);(81.04472,24.37);(82.06513,48.54);(83.06037,13.9);(92.04948,16.15);(109.07602,100.0);(109.07602,100.0);(109.07602,100.0);(109.07602,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03858,24.72);(42.03383,49.69);(42.03383,49.69);(52.01818,34.98);(54.03383,100.0);(54.03383,100.0);(56.04948,39.96);(56.04948,39.96);(66.03383,23.36);(66.03383,23.36);(68.04948,12.34);(80.04948,26.42)

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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