Pyrazine
PubChem CID: 9261
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| Compound Synonyms | PYRAZINE, 290-37-9, 1,4-Diazine, p-Diazine, Paradiazine, Piazine, 1,4-Diazabenzene, pyrazin, 1,4-Diazin, CCRIS 1331, pyrazine phase IV, EINECS 206-027-6, Piazine (obsol.), pyrazine phase III, NSC 400221, NSC-400221, 1, 4-Diazabenzene, DTXSID8049410, FEMA NO. 4015, UNII-2JKE371789, CHEBI:30953, PYRAZINE [FHFI], PYRAZINE [MI], MFCD00006122, 2JKE371789, DTXCID7029370, pyrazine phase I, pyrazine phase II, Pyrazines, pDiazine, 1,4-Diazabenzene, 1,4-Diazine, Paradiazine, Piazine, p-Diazine, 1,4Diazabenzene, 1,4Diazine, Pyrazine, >=99%, Pyrazine, >=99%, FG, Pyrazine, analytical standard, CHEMBL15797, STR04325, Tox21_202911, BBL027560, NSC400221, STL373491, AKOS006223200, Pyrazine, purum, >=98.0% (GC), CS-W013756, NCGC00260457-01, BP-10420, CAS-290-37-9, DB-003769, NS00010841, P0544, EN300-72616, A819731, Q424284, F0001-0907, 206-027-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyrazine and Piperazine alkaloids |
| Deep Smiles | nccncc6 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Diazines |
| Description | Maillard product In the Staedel-Rugheimer pyrazine synthesis (1876) 2-chloroacetophenone is reacted with ammonia to the amino ketone, then condensed and then oxidized to a pyrazine A variation is the Gutknecht Pyrazine Synthesis (1879) also based on this selfcondensation but differing in the way the alpha-ketoamine is synthesised (the chlorine compound in the above method is a lachrymatory agent), Pyrazine is a heterocyclic aromatic organic compound., Pyrazine is a symmetrical molecule with point group D2h. It is found in folic acid in the form of pterin. Derivatives like Phenazine are well known for their antitumor, antibiotic and diuretic activity. Pyrazine is less basic in nature than pyridine, pyridazine and pyrimidine. Tetramethylpyrazine (also known as ligustrazine) is reported to scavenge superoxide anion and decrease nitric oxide production in human polymorphonuclear leukocytes. Tetramethylpyrazine is also a component of some herbs in Traditional Chinese Medicine. |
| Scaffold Graph Node Level | C1CNCCN1 |
| Classyfire Subclass | Pyrazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 26.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24557 |
| Iupac Name | pyrazine |
| Prediction Hob | 1.0 |
| Class | Diazines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrazines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H4N2 |
| Scaffold Graph Node Bond Level | c1cnccn1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KYQCOXFCLRTKLS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | 0.848 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.076 |
| Synonyms | 1, 4-Diazabenzene, 1,4-Diazabenzene, 1,4-Diazin, 1,4-Diazine, 2-Cyanopyrazine, Cyanopyrazine, P-diazine, Paradiazine, Piazine, Piazine (obsol.), Pyrazin, PYZ, p-Diazine, pyz, Pyrazines, pyrazine |
| Esol Class | Very soluble |
| Functional Groups | cnc |
| Compound Name | Pyrazine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 80.0374 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 80.0374 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 80.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.912758 |
| Inchi | InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H |
| Smiles | C1=CN=CC=N1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrazines |
| Np Classifier Superclass | Tetramate alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Argyranthemum Frutescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Baeckea Frutescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 8. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 9. Outgoing r'ship
FOUND_INto/from Crataeva Magna (Plant) Rel Props:Reference: - 10. Outgoing r'ship
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FOUND_INto/from Iva Frutescens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Nelumbo Lutea (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Oreocnide Frutescens (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
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FOUND_INto/from Pimpinella Magna (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Scaevola Frutescens (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172363093 - 21. Outgoing r'ship
FOUND_INto/from Sutherlandia Frutescens (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:fooddb_chem_all - 24. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245