3-Methylthiopropylamine Details
: IUPAC Name
3-Methylthiopropylamine
:Chemical Class
:CAS Registry Number
72-19-5
:Description
:Fragrance Type
pungent
Physical and Chemical properties
| PUBCHEM ID | 77743 |
| Molecular Weight (mg/mol) | 105.205 |
| Molecular Formula | C4H9NO3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 3-Methylthiopropylamine |
| Canonical SMILES | C[C@@H](O)[C@H](N)C(=O)O |
| PUBCHEM IUPAC INCHIKEY | AYFVYJQAPQTCCC-GBXIJSLDSA-N |
| Solubility Level | 5 |
| Vapour Pressure | -4.896 |
Absorption and Metabolism information
| XLOGP3 AA | NA |
| CACTVS TPSA | 26.02 |
| BBB Level | 3 |
| Absorption Level | 1 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 0.028 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Non-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.19506 |
| Ocular Irritancy | Severe |
| Hepatotoxic#Prediction | 0 |
| Effected Human Genes | NA |
Ecological Information
| Aerobic Biodegradability Prediction | Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed Id |
|---|---|---|---|---|---|---|
| 1 | 72-19-5 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 72-19-5 | 3-Methylthiopropylamine |
Compound Image
2D Structure
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