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[ CAS No. 446-48-0 ] {[proInfo.proName]}

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Chemical Structure| 446-48-0
Chemical Structure| 446-48-0
Structure of 446-48-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 446-48-0 ]

CAS No. :446-48-0 MDL No. :MFCD00000324
Formula : C7H6BrF Boiling Point : -
Linear Structure Formula :- InChI Key :FFWQLZFIMNTUCZ-UHFFFAOYSA-N
M.W : 189.02 Pubchem ID :67968
Synonyms :

Calculated chemistry of [ 446-48-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.24
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.95

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.112 mg/ml ; 0.000591 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.6 mg/ml ; 0.00317 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.022 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 446-48-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H227-H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 446-48-0 ]

* 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.

  • Upstream synthesis route of [ 446-48-0 ]
  • Downstream synthetic route of [ 446-48-0 ]

[ 446-48-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 446-48-0 ]
  • [ 51859-98-4 ]
YieldReaction ConditionsOperation in experiment
109 g With potassium carbonate; hydrazine hydrate In ethanol at 0℃; for 48 h; With stirring, 190 g (1.0 mol) of 2-fluorobenzyl bromide were added to a mixture of 250 g (5.0 mol) of hydrazine hydrate and 137 g (1.0 mol) of potassium carbonate in 2 l of ethanol.
The mixture was stirred at room temperature for 2 d and then concentrated under reduced pressure.
The residue was extracted with diethyl ether.
The organic phase was dried over sodium sulphate and concentrated.
The crude product was purified by chromatography on silica gel.
This gave 109 g (76percent of theory) of the target compound.
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 19, p. 3884 - 3888
[2] Patent: WO2005/97784, 2005, A1, . Location in patent: Page/Page column 70-71
[3] Patent: US2012/196861, 2012, A1,
[4] Patent: US2012/196862, 2012, A1,
[5] Patent: US2014/357637, 2014, A1, . Location in patent: Paragraph 1226
  • 2
  • [ 446-48-0 ]
  • [ 73183-34-3 ]
  • [ 517920-60-4 ]
YieldReaction ConditionsOperation in experiment
23% With copper(l) iodide; lithium methanolate; triphenylphosphine In N,N-dimethyl-formamide at 20℃; for 14 h; Inert atmosphere 2-Fluorobenzyl bromide (3000 mg, 15 mmol), boronic acid pinacol ester (6000 mg, 24 mmol),CuI (320 mg, 1.5 mmol), LiOMe (1200 mg, 32 mmol), PPh3 (540 mg, 2 mmol) and DMF (50 mL) were placed in a 250 mL reaction flask and replaced with nitrogen three times and then reacted for 14 h at room temperature. The reaction solution was poured into 200 mL of water, and the CuI was removed by filtration and washed three times with EA. The filtrate was collected and separated, and the aqueous extracted with EA (150 mL×3). After concentrating the EA layer, the title compound 52b (980 mg, 23percent)
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 2, p. 528 - 532
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 2, p. 528 - 532
[3] Patent: CN108341777, 2018, A, . Location in patent: Paragraph 0654-0657
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