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[ CAS No. 104197-13-9 ] {[proInfo.proName]}

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Chemical Structure| 104197-13-9
Chemical Structure| 104197-13-9
Structure of 104197-13-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 104197-13-9 ]

CAS No. :104197-13-9 MDL No. :MFCD00236213
Formula : C6H3BrF2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPRPSJPFAAGLCA-UHFFFAOYSA-N
M.W : 208.99 Pubchem ID :2736292
Synonyms :

Calculated chemistry of [ 104197-13-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.08
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.155 mg/ml ; 0.000742 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.619 mg/ml ; 0.00296 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.24
Solubility : 0.121 mg/ml ; 0.000577 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 104197-13-9 ]

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

Application In Synthesis of [ 104197-13-9 ]

* 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 [ 104197-13-9 ]

[ 104197-13-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 104197-13-9 ]
  • [ 74-88-4 ]
  • [ 104197-14-0 ]
YieldReaction ConditionsOperation in experiment
68% With potassium carbonate; In acetone; at 0 - 20℃; for 22h; Intermediate 111 5-bromo-1,3-difluoro-2-methoxybenzene To a solution of intermediate 110 (15.0 g, 71.73 mmoles) in acetone (60 mll), potassium carbonate (29.75 g, 215.32 mmoles) was added at 0 C. followed by methyl iodide (22 ml, 358.86 mmoles) and stirred at RT for 22 h. The reaction mixture was concentrated, diluted with water and extracted with ethyl acetate. The organic layer was dried over sodium sulphate and concentrated under reduced pressure to afford the title compound as light yellow liquid (11 g, 68% yield). 1H-NMR (delta ppm, DMSO-D6, 400 MHz): delta 7.08 (d, J=7.8 Hz, 2H).
With potassium carbonate; In acetone; at 0 - 60℃; ii) 4-Bromo-2,6-difluorophenyl methyl ether Methyl iodide (17.11 g, 0.12 mol) was added at 0C to a well stirred suspension of 4-bromo-2,6-difluorophenol (21 g, 0.1 mol; see step (i) above) and K2CO3 (27.78 g, 0.2 mol) in dry acetone (150 mL). Stirring was continued at 6O0C overnight under a nitrogen atmosphere. The reaction mixture was filtered, the solvent was evaporated and the residue was purified by column chromatography over silica gel, using petroleum ether as eluent, to give 11.5 g of the sub-title compound as a colourless liquid.
  • 2
  • [ 357913-53-2 ]
  • [ 104197-13-9 ]
  • [ 1613302-17-2 ]
YieldReaction ConditionsOperation in experiment
With caesium carbonate; In N,N-dimethyl acetamide; at 80℃; for 3.0h; 5-Bromo-1,3-difluoro-2-(3-methanesulfonyl-propoxy)-benzene A mixture of 4-bromo-2,6-difluoro-phenol (500 mg), <strong>[357913-53-2]methanesulfonic acid 3-methanesulfonyl-propyl ester</strong> (517 mg), and cesium carbonate (1.56 g) in N,N-dimethylacetamide (10 mL) is heated to 80 C. for 3 h. The reaction mixture diluted with water and extracted with ethyl acetate. The combined extracts are dried over Na2SO4 and concentrated in vacuo. The residue is chromatographed on silica gel (cyclohexane/ethyl acetate 100:0?80:20) to give the title compound.
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