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CAS No. : | 302929-56-2 | MDL No. : | |
Formula : | C24H28Br4O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LHHOBWJONQINII-UHFFFAOYSA-N |
M.W : | 764.09 | Pubchem ID : | 3092559 |
Synonyms : |
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 148.22 |
TPSA : | 73.84 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.09 cm/s |
Log Po/w (iLOGP) : | 5.33 |
Log Po/w (XLOGP3) : | 5.45 |
Log Po/w (WLOGP) : | 6.03 |
Log Po/w (MLOGP) : | 2.72 |
Log Po/w (SILICOS-IT) : | 5.88 |
Consensus Log Po/w : | 5.08 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -8.26 |
Solubility : | 0.00000422 mg/ml ; 0.0000000055 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.76 |
Solubility : | 0.000134 mg/ml ; 0.000000175 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.04 |
Solubility : | 0.000000689 mg/ml ; 0.0000000009 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.22 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With bromine; acetic acid at 80℃; for 12h; | |
With N-Bromosuccinimide In tetrahydrofuran |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Stage #1: 4′-(4-boronatophenyl)-2,2′:6′,2′′-terpyridine; 4,4',5,5'-tetrabromodibenzo[24]crown-8 ether With sodium carbonate In water; toluene; <i>tert</i>-butyl alcohol for 0.5h; Inert atmosphere; Stage #2: With tetrakis(triphenylphosphine) palladium(0) In water; toluene; <i>tert</i>-butyl alcohol for 48h; Inert atmosphere; Reflux; |
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