6-(3-bromophenyl)-7-(4-fluorophenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
Basic information
- CAS
836637-55-9- Standard SMILES
Fc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2cccc(Br)c2)cc1- InChIKey
CPLSLZTVOXQSOP-UHFFFAOYSA-N- Molecular formula
- C24H16BrFN4O
- Average molar mass
- 475.3 g/mol
- Monoisotopic mass
- 474.04915
Names & identifiers
- Preferred name
- 6-(3-bromophenyl)-7-(4-fluorophenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
- IUPAC
- 9-(3-bromophenyl)-11-(4-fluorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
- English name
- 6-(3-bromophenyl)-7-(4-fluorophenyl)-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
- Molecular formula
- C24H16BrFN4O
- Molecular weight
- 475.31
Names & synonyms
6-(3-bromophenyl)-7-(4-fluorophenyl)-7,12-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidineSTK610456AKOS005545606836637-55-96-(3-bromophenyl)-7-(4-fluorophenyl)-7,9-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine6H-[1]Benzopyrano[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine, 6-(3-bromophenyl)-7-(4-fluorophenyl)-7,9-dihydro-
Database identifiers
- CAS
836637-55-9- PubChem CID
- 3767239
- EC Number
- 133-999-8
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 699
Physicochemical properties
- Boiling point
- 665.7 · 665.7±65.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 2.88 · 2.88±0.60(Predicted)
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, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
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Compound notes
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