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[ CAS No. 95668-20-5 ] {[proInfo.proName]}

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Chemical Structure| 95668-20-5
Chemical Structure| 95668-20-5
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Product Details of [ 95668-20-5 ]

CAS No. :95668-20-5 MDL No. :MFCD04039243
Formula : C7H3BrF3NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OIGUXYDXDJIDCY-UHFFFAOYSA-N
M.W : 286.00 Pubchem ID :2779370
Synonyms :

Calculated chemistry of [ 95668-20-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.65
TPSA : 55.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 4.52
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0291 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (Ali) : -4.46
Solubility : 0.00983 mg/ml ; 0.0000344 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.16 mg/ml ; 0.00056 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 95668-20-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 95668-20-5 ]

* 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 [ 95668-20-5 ]

[ 95668-20-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 95668-20-5 ]
  • [ 886762-08-9 ]
YieldReaction ConditionsOperation in experiment
70% With iron; acetic acid; at 0 - 20℃; for 2h; 5-bromo-2-(trifluoromethoxy)aniline (1): To a solution of 4-bromo-2-nitro-l- (trifluoromethoxy)benzene (2.0 g, 7.0 mmol) in acetic acid (10.0 mL) was added Fe -powder (1.0 g, 17.9 mmol) at 0-10 C. The reaction mixture was allowed to stir at room temperature for 2 h. After completion of the reaction, acetic acid was distilled and the residue was diluted with water, basified with saturated sodium bicarbonate solution and extracted with ethyl acetate (2x50 mL). The organic layer was dried over anhydrous sodium sulfate and concentrated under reduced pressure to afford 1 (1.2g, 70%) as a brown gummy solid. 1H NMR (400 MHz, DMSO- d6): delta 5.68 (s, 2H), 6.65-6.66 (dd, J = 2.4 Hz, 6.2 Hz, 1H), 6.95-6.96 (d, J = 2.5 Hz, 1H), 7.01- 7.01 (dd, J = 1.4 Hz, 8.6 Hz, 1H). MS m/z (M+H): 256.3.
2.5 g With iron; ammonium chloride; In water; at 80℃; for 1h;Inert atmosphere; Step 1: 5-bromo-2-(trifluoromethoxy) aniline 5-bromo-2-(trifluoromethoxy) nitrobenzene (2.86g, 10mmol), iron powder (2.86g) and saturated aqueous ammonium chloride solution (50mL) were added to a 250mL reaction flask. The reaction mixture was heated up to 80 C under the protection of nitrogen and stirred for 1 hour. After completion of the reaction, the reaction mixture was filtered and concentrated to obtain the title compound (yellow solid, 2.5g, 98%), which may be used directly for the subsequent reaction. (MS: [M+1] none)
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