precursor

Showing entry for Methylpyrazine

Identification

PhytoHub ID
PHUB002347
Name
Methylpyrazine
Systematic Name
2-methylpyrazine
Synonyms
  • 2-Methyl-1,4-diazine
  • 2-Methyl-pyrazine
  • 2-Methylpyrazine
  • Methyl-pyrazine
  • Pyrazine, 2-methyl-
CAS Number
109-08-0
Average Mass
94.117
Monoisotopic Mass
94.053098201
Chemical Formula
C5H6N2
IUPAC Name
2-methylpyrazine
InChI Key
CAWHJQAVHZEVTJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
SMILES
CC1=CN=CC=N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.35e+02 g/l
LogS (ALOGPS)
0.55
LogP (ALOGPS)
0.19
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
25.78
Refractivity
26.3357
Polarizability
9.732087004064836
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
1.422576981972182
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 - n/a 13V, positivesplash10-0002-9000000000-ecf22d809547e0aa7c742020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 14V, positivesplash10-0002-9000000000-95eb788b8eb6fb98508f2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 15V, positivesplash10-0002-9000000000-b43f311f11184d7770852020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 16V, positivesplash10-0002-9000000000-946d74a794831f5220662020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 17V, positivesplash10-0002-9000000000-e6383fe00ef8729dab752020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 18V, positivesplash10-0002-9000000000-7fc30af3a009f1ecb4c72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 19V, positivesplash10-0002-9000000000-165d2190e702945cd6732020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 20V, positivesplash10-00kb-9000000000-d223778f3023003463622020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 22V, positivesplash10-00kb-9000000000-3c72d9dfc975dcf4f0232020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 24V, positivesplash10-00kb-9000000000-5216700f2c02c5bbf0002020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 26V, positivesplash10-0fr5-9000000000-6f9c7151cf25d400d3fe2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 28V, positivesplash10-0006-9000000000-ea4dca874e350890121c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 30V, positivesplash10-0f6x-9000000000-8ce2cfe7708d3edb58a62020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 32V, positivesplash10-0f6x-9000000000-79d81f2d825ea784509e2020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-230ba79fd9ecad00b0bf2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-4181abbf3d44e18509112016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxu-9000000000-341947b86bc29df72c052016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-2513e2138b5b9c757ce42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-d1f0ae6b396dc25638cd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-bc38ece616b22363b02d2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-69782e89d083a3a49f6c2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr6-9000000000-ab2962c87b20e872dcca2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-c706f4f6128bb6f144d72021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-0ba9c53048a888159d8d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-0ba9c53048a888159d8d2021-09-22View 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
Methylpyrazine 5-hydroxypyrazine-2-carboxylic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC5H4N2O3140.022191997 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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