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[ CAS No. 35853-48-6 ] {[proInfo.proName]}

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Chemical Structure| 35853-48-6
Chemical Structure| 35853-48-6
Structure of 35853-48-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35853-48-6 ]

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 :

Calculated chemistry of [ 35853-48-6 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 35853-48-6 ]

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:

Application In Synthesis of [ 35853-48-6 ]

* 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.

  • Downstream synthetic route of [ 35853-48-6 ]

[ 35853-48-6 ] Synthesis Path-Downstream   1~3

YieldReaction ConditionsOperation 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;
  • 2
  • 4-Hydroxy-2,6-bis(trifluoromethyl)quinoline [ No CAS ]
  • [ 35853-48-6 ]
YieldReaction ConditionsOperation in experiment
77% With phosphorus tribromide In N,N-dimethyl-formamide at 20℃; for 2h; Inert atmosphere;
  • 3
  • [ 35853-48-6 ]
  • [ 33513-42-7 ]
  • [ 1224635-21-5 ]
YieldReaction ConditionsOperation 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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