1,4-Diazine Details
:
IUPAC Name
Pyrazine
:Chemical Class
:CAS Registry Number
290-37-9
:Description
Pyrazine is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.
:Fragrance Type
corn-like
Physical and Chemical properties
| PUBCHEM ID | 9261 |
| CAS Registry Number | 0.0 |
| Aroma Threshold | 0.0 |
| Molecular Weight (g/mol) | 80.09 |
| Molecular Formula | C4H4N2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| IUPAC Name | Pyrazine |
| Canonical SMILES | c1cnccn1 |
| PUBCHEM IUPAC INCHIKEY | KYQCOXFCLRTKLS-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 1.044 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 93.06 |
| BBB Level | 4 |
| Absorption Level | 2 |
| EXT PPB#Prediction | 0 |
| AlogP98 | -0.472 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Multi-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 0.706011 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 290-37-9 | 1,4-Diazine |
Compound Image
2D Structure
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