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CAS No. : | 35853-48-6 | MDL No. : | MFCD12197304 |
Formula : | C11H4BrF6N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJCXJMWXDNLXDN-UHFFFAOYSA-N |
M.W : | 344.05 | Pubchem ID : | 21543562 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 59.45 |
TPSA : | 12.89 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.07 cm/s |
Log Po/w (iLOGP) : | 2.61 |
Log Po/w (XLOGP3) : | 4.69 |
Log Po/w (WLOGP) : | 7.34 |
Log Po/w (MLOGP) : | 4.44 |
Log Po/w (SILICOS-IT) : | 5.13 |
Consensus Log Po/w : | 4.84 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.19 |
Solubility : | 0.00225 mg/ml ; 0.00000653 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.69 |
Solubility : | 0.00705 mg/ml ; 0.0000205 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.29 |
Solubility : | 0.000176 mg/ml ; 0.000000513 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.87 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
2,6-Bis(trifluormethyl)-4-chinolin (5d), POBr3; | ||
Exemplary of the 4-bromoquinoline compounds are: 2,7-bis(trifluoromethyl)-4-bromoquinoline; 2,8-bis(trifluoromethyl)-4-bromoquinoline; 2,6-bis(trifluoromethyl)-4-bromoquinoline; 2,5-bis(trifluoromethyl)-4-bromoquinoline; 4-bromo-8-chloro-2-trifluoromethylquinoline; 4-bromo-7-chloro-2-trifluoromethylquinoline; 4-bromo-5-chloro-2-trifluoromethylquinoline; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With phosphorus tribromide In N,N-dimethyl-formamide at 20℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: 4-bromo-2,6-bis(trifluoromethyl)quinoline With n-butyllithium In diethyl ether; hexane at -78℃; for 0.5h; Stage #2: N,N-dimethyl-formamide In diethyl ether; hexane at -78℃; for 3h; |
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