Methylpyrazine
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
Structure for Methylpyrazine
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
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Methylpyrazine | 5-hydroxypyrazine-2-carboxylic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C5H4N2O3 | 140.022191997 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|