8-(4-Bromobenzoyl)-10-phenyl-11A,11B-dihydro-8H-cyclopenta(3,4)pyrrolo(2,1-A)phthalazine-9,11(8AH,10H)-dione
Basic information
- CAS
853318-88-4- Standard SMILES
O=C1C(c2ccccc2)C(=O)C2C1C(C(=O)c1ccc(Br)cc1)N1N=Cc3ccccc3C21- InChIKey
DKCIDPGDSNGZMM-UHFFFAOYSA-N- Molecular formula
- C27H19BrN2O3
- Average molar mass
- 499.4 g/mol
- Monoisotopic mass
- 498.05791
Names & identifiers
- Preferred name
- 8-(4-Bromobenzoyl)-10-phenyl-11A,11B-dihydro-8H-cyclopenta(3,4)pyrrolo(2,1-A)phthalazine-9,11(8AH,10H)-dione
- IUPAC
- 11-(4-bromobenzoyl)-14-phenyl-9,10-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
Names & synonyms
8-(4-BROMOBENZOYL)-10-PHENYL-11A,11B-DIHYDRO-8H-CYCLOPENTA(3,4)PYRROLO(2,1-A)PHTHALAZINE-9,11(8AH,10H)-DIONERefChem:547383853318-88-4661-524-9AKOS024435413
Database identifiers
- CAS
853318-88-4- PubChem CID
- 45051140
- EC Number
- 661-524-9
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 844
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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