HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Acetamidocoumarin
NSC 65873 · 3-ACETAMIDOCOUMARIN · ACETAMIDOCOUMARIN, 3- · PALMATINE CHLORIDE(P) · 3- Acelamido coumarin · 3-(AcetylaMino)couMarin · 3-ACETAMIDOCOUMARIN 99% · N-(2-oxochromen-3-yl)acetamide
Identifiers & Physical Properties
| CAS No. | 779-30-6 |
|---|---|
| Molecular formula | C11H9NO3 |
| Average molar mass | 203.19 g/mol |
| Monoisotopic mass | 203.05824315 g/mol |
| SMILES | CC(=O)Nc1cc2ccccc2oc1=O |
| InChIKey | XJYLCCJIDYSFMB-UHFFFAOYSA-N |
| PubChem CID | 136620 |
| ChEMBL | CHEMBL63349 |
| ChEBI | CHEBI:95324 |
| DTXSID | DTXSID80228528 |
Chemical & Physical Properties
| XLogP | 1.3 |
|---|---|
| Topological polar surface area | 55.4 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 322 |
| Collision Cross Section | 156.69 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Melting point | 205-207 °C(lit.) |
| Boiling point | 482.0±45.0 °C(Predicted) |
| Density | 1.31±0.1 g/cm3(Predicted) |
| Storage conditions | Store at -20°C |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 12.73±0.20(Predicted) |
| Color | White to Light yellow to Light orange |
| CAS DataBase Reference | 779-30-6(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501 |
| Water hazard class (WGK) | 3 |
| Customs code | 2932209090 |
Safety & Regulations
| Water hazard class (WGK) | 3 |
|---|---|
| Customs code | 2932209090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501 |
Applications & Uses
Uses
3-ACETAMIDOCOUMARIN is a 3-substituted couramin derivative with antioxidant activity. It is used as a matrix in MALDI TOF-MS analysis of polyethylene glycol samples.