2,6-dimethylpyrazine
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
Structure for 2,6-dimethylpyrazine
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 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 2,6-dimethylpyrazine | 6-methylpyrazine-2-carboxylic acid | human | urine | host metabolism | Not Available | Not Available | Not Available | C6H6N2O2 | 138.042927441 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|