HuagongsheHuagongshe Chemistry Print Report · For research reference only
6-Bromo-3,4-dihydro-2H-isoquinolin-1-one
6-bromo-3,4-dihydroisoquinolin-1(2H)-one · 6-broMo-1,2,3,4-tetrahydroisoquinolin-1-one · 6-BROMO-3,4-1(1H)-ISOQUINOLINONE · 6-BROMO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ON · 6-BROMO-3,4-DIHYDRO-1(1H)-ISOQUINOLINONE · 6-BROMO-3,4-DIHYDRO-2H-ISOQUINOLIN-1-ONE · 6-Bromo-3,4-dihydro-1(2H)-isoquinolinone · 1(2H)-Isoquinolinone, 6-bromo-3,4-dihydro-
Identifiers & Physical Properties
| CAS No. | 147497-32-3 |
|---|---|
| Molecular formula | C9H8BrNO |
| Average molar mass | 226.07 g/mol |
| Monoisotopic mass | 224.97892598 g/mol |
| SMILES | O=C1NCCc2cc(Br)ccc21 |
| InChIKey | FQPKKECSRKYXIZ-UHFFFAOYSA-N |
| PubChem CID | 21865450 |
| ChEMBL | CHEMBL4565268 |
| EC No. | 818-974-8 |
| DTXSID | DTXSID10619066 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 29.1 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 0 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 195 |
| Melting point | 170.0-173.1 °C |
| Boiling point | 453.3±45.0 °C(Predicted) |
| Density | 1.559±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Physical state | powder |
| pKa (acidity coefficient) | 14.22±0.20(Predicted) |
| Color | Yellow |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Customs code | 2933499090 |
Safety & Regulations
| GHS classification | This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Customs code | 2933499090 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
6-bromo-3,4-dihydroisoquinolin-1(2H)-one is an intermediate used in the synthesis of benzolactams as dopamine D3 receptor ligands.IT is also used in the synthesis of new, selective 3-aminopyrazole based MK2-inhibitors that was proved to inhibit intracellular phosphorylation of hsp27 as well as LPS-induced TNFα release in cells.