6-methylpyrazine-2-carboxylic acid
precursor
Showing entry for 6-methylpyrazine-2-carboxylic acid
Identification
- PhytoHub ID
- PHUB002350
- Name
- 6-methylpyrazine-2-carboxylic acid
- Systematic Name
- Not Available
- Synonyms
- 6-MePA
- CAS Number
- Not Available
- Average Mass
- 138.126
- Monoisotopic Mass
- 138.042927441
- Chemical Formula
- C6H6N2O2
- IUPAC Name
- 6-methylpyrazine-2-carboxylic acid
- InChI Key
- YDSUJIRXXROKQG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6N2O2/c1-4-2-7-3-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
- SMILES
CC1=NC(=CN=C1)C(O)=O
- Structure
Structure for 6-methylpyrazine-2-carboxylic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.18e+01 g/l
- LogS (ALOGPS)
- -1.07
- LogP (ALOGPS)
- -0.42
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 63.08
- Refractivity
- 33.2199
- Polarizability
- 12.872903503801737
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- 3.671676360380241
- pKa (strongest acidic)
- 0.3655617435313651
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 470897
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Miscellaneous N-containing compound metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 2,6-dimethylpyrazine | N-containing compounds | Miscellaneous N-containing compounds | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Diazines
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Pyrazines
- Direct Parent Name
- Pyrazine carboxylic acids
- Alternative Parent Names
- ["Azacyclic compounds", "Carboxylic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic heteromonocyclic compound", "Azacycle", "Carboxylic acid", "Carboxylic acid derivative", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Pyrazine carboxylic acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| 2,6-dimethylpyrazine | 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 |
|---|