HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,3,4,5-tetrahydro-1H-1-benzazepine-2,5-dione
NSC 641163 · 1H-[1]-Benzazepin-2,5(3H,4H)-dione · 1H-[1]-Benzazephe-2,5(3H, 4H)-dione · 3,4-Dihydrobenzo[b]azepine-2,5-dione · 3,4-Dihydro-1H-1-benzazepine-2,5-dione · 3,4-Dihydro-1H-benzo[b]azepine-2,5-dione · 1H-1-Benzazepine-2,5-dione, 3,4-dihydro- · 2,3,4,5-tetrahydro-1H-Benzazepine-2,5-dione
Identifiers & Physical Properties
| CAS No. | 16511-38-9 |
|---|---|
| Molecular formula | C10H9NO2 |
| Average molar mass | 175.18 g/mol |
| Monoisotopic mass | 175.06332853 g/mol |
| SMILES | O=C1CCC(=O)c2ccccc2N1 |
| InChIKey | VDTXDALRBZEUFV-UHFFFAOYSA-N |
| PubChem CID | 369398 |
| ChEMBL | CHEMBL1965095 |
| EC No. | 828-839-5 |
| DTXSID | DTXSID10327275 |
Chemical & Physical Properties
| XLogP | 0.5 |
|---|---|
| Topological polar surface area | 46.2 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 13 |
| Formal charge | 0 |
| Complexity | 237 |
| Melting point | 177-179°C |
| Boiling point | 393.5±31.0 °C(Predicted) |
| Density | 1.224±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Chloroform |
| Physical state | Solid |
| pKa (acidity coefficient) | 13.88±0.20(Predicted) |
| Color | Off-White |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P261-P302+P352-P305+P351+P338 |
| Customs code | 2933998090 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Customs code | 2933998090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319 |
| GHS precautionary statements | P261-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
Intermediate in the synthesis of protein kinase inhibitors