2-Azacycloheptanone Details
:
IUPAC Name
1,6-Hexalactam
:Chemical Class
:CAS Registry Number
123-75-1
:Description
:Fragrance Type
spicy aroma
Physical and Chemical properties
| PUBCHEM ID | 7768 |
| Molecular Weight (g/mol) | 113.161 |
| Molecular Formula | C4H9N |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| IUPAC Name | 1,6-Hexalactam |
| Canonical SMILES | C1CCNC1 |
| PUBCHEM IUPAC INCHIKEY | RWRDLPDLKQPQOW-UHFFFAOYSA-N |
| Solubility Level | 4 |
| Vapour Pressure | 1.622 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 60.69 |
| BBB Level | 2 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 0.541 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.623093 |
| Ocular Irritancy | Moderate |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | None |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 123-75-1 | HRH3 | Homo sapiens | pyrrolidine binds to and results in decreased activity of HRH3 protein | affects^binding|decreases^activity | 17169555 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 123-75-1 | 2-Azacycloheptanone |
Compound Image
2D Structure
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