Basic information
- CAS
303107-12-2- Standard SMILES
CC(=O)n1cc(C2Oc3c(Cl)cc(Cl)cc3C3CC(c4ccc(Br)cc4)=NN32)c2ccccc21- InChIKey
HMXHTJJQWMYHGN-UHFFFAOYSA-N- Molecular formula
- C26H18BrCl2N3O2
- Average molar mass
- 555.2 g/mol
- Monoisotopic mass
- 552.99594
Names & identifiers
- Preferred name
- 5-(1-Acetyl-1H-indol-3-YL)-2-(4-bromophenyl)-7,9-dichloro-1,10B-dihydropyrazolo[1,5-C][1,3]benzoxazine
- IUPAC
- 1-[3-[2-(4-bromophenyl)-7,9-dichloro-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]indol-1-yl]ethanone
- English name
- 1-{3-[4-(4-bromophenyl)-10,12-dichloro-8-oxa-5,6-diazatricyclo[7.4.0.0^{2,6}]trideca-1(9),4,10,12-tetraen-7-yl]-1H-indol-1-yl}ethan-1-one
- Molecular formula
- C26H18BrCl2N3O2
- Molecular weight
- 555.25
Names & synonyms
5-(1-acetyl-1H-indol-3-yl)-2-(4-bromophenyl)-7,9-dichloro-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine5-(1-ACETYL-1H-INDOL-3-YL)-2-(4-BROMOPHENYL)-7,9-DICHLORO-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZINERefChem:528953303107-12-2652-677-2AKOS024424224Ethanone, 1-[3-[2-(4-bromophenyl)-7,9-dichloro-1,10b-dihydro-5H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-1H-indol-1-yl]-1-{3-[4-(4-bromophenyl)-10,12-dichloro-8-oxa-5,6-diazatricyclo[7.4.0.0^{2,6}]trideca-1(9),4,10,12-tetraen-7-yl]-1H-indol-1-yl}ethan-1-one
Database identifiers
- CAS
303107-12-2- PubChem CID
- 5000612
- EC Number
- 652-677-2
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 46.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 822
Physicochemical properties
- Boiling point
- 658.4 · 658.4±65.0 °C(Predicted)
- Density
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 2.95 · 2.95±0.40(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 335 · H335-H413-H301-H315-H319
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
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, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H335-H413-H301-H315-H319
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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