[ CAS No. 406482-22-2 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 406482-22-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 406482-22-2 ]

SDS Specification

Alternatived Products of [ 406482-22-2 ]

Product Details of [ 406482-22-2 ]

CAS No. :	406482-22-2	MDL No. :	MFCD07368017
Formula :	C₇H₅BrF₂O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZMFIPVRFWZDPI-UHFFFAOYSA-N
M.W :	223.01	Pubchem ID :	21646800
Synonyms :

Calculated chemistry of [ 406482-22-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.55
TPSA :	9.23 ?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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.107 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.511 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0254 mg/ml ; 0.000114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 406482-22-2 ]

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 [ 406482-22-2 ]

* 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 [ 406482-22-2 ]

[ 406482-22-2 ] Synthesis Path-Downstream 1~15

1
[ 134364-69-5 ]
[ 406482-22-2 ]

Yield	Reaction Conditions	Operation in experiment
	With bromine; triethylamine; In dichloromethane; at 0 - 20℃; for 1.33333h;	Step 2) 2.Og 3-Isobutoxy-4,5,6,6a-tetrahydro-3aH-pentalen-l -one was dissolved in 40 ml DCM. 2.47g Br2 was added drop wise and the mixture was stirred at rt for 20 min. The reaction mixture was cooled to O0C and 3.12 g TEA was slowly added. The cooling bath was removed and the mixture was stirred at rt for 1 h. Filtration and concentration gave a crude product which was purified on silica using 2% MeOH in DCM to produce 2.26 g l-Bromo-2,3-difluoro-4-methoxy-benzene.

Reference： [1]Patent: WO2009/12954,2009,A1 .Location in patent: Page/Page column 65

2
[ 406482-22-2 ]
[ 1104635-14-4 ]
[ 1104635-16-6 ]

Yield	Reaction Conditions	Operation in experiment
		Step 3 ) n-BuLi (1.1 eq) was added to a solution of 40 mg l-Bromo-2,3-difluoro-4-methoxy-benzene in 5 ml dry ether at -78C under N2. 440 mg (1.61 mmol) 2-Bromo-3-isobutoxy-4,5,6,6a-tetrahydro-3aH- pentalen-1-one dissolved in 5 ml dry ether and cooled to -78C was added drop wise. The mixture was stirred under N2 and the temperature was slowly raised overnight. The reaction was quenched with 10 ml water followed by 10 ml HCl (2N). The aqueous mixture was extracted with ether 3x and the combined organic layers were washed with brine and dried over Na2SO4. Concentration followed by purification on silica using a ether/n-heptane (1 :9-2:8) gradient afforded 390 mg 2-Bromo-3-(2,3-difluoro-4-methoxy- phenyl)-4,5,6,6a-tetrahydro-3aH-pentalen-l-one as a clear oil which solidified after a while.

Reference： [1]Patent: WO2009/12954,2009,A1 .Location in patent: Page/Page column 65

3
[ 144292-32-0 ]
[ 77-78-1 ]
[ 406482-22-2 ]

Reference： [1]Synlett,2011,p. 1273 - 1276

4
[ 406482-22-2 ]
[ 1053236-86-4 ]
C₂₀H₂₈F₂O₂ [ No CAS ]

Reference： [1]Synlett,2011,p. 1273 - 1276

5
[ 406482-22-2 ]
[ 1053236-86-4 ]
C₂₀H₂₆F₂O [ No CAS ]

Reference： [1]Synlett,2011,p. 1273 - 1276

6
[ 121-43-7 ]
[ 406482-22-2 ]
(2,3-difluoro-4-methoxyphenyl)boronic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A 1.6M solution of tert-butyl lithium in pentane (23.4 mL, 37.5 mmol, 2.2 equ) was added dropwise under nitrogen at -78C to a solution of l-bromo-2,3-difluoro-4-methoxybenzene (3.8 g, 17.0 mmol) in anhydrous tetrahydrofuran (40 mL) and the resulting yellow/red solution was stirred for 45 min. at -78 C before the addition of trimethyl borate (5.69 mmol, 51.0 mmol, 3 equ). The resulting pale yellow solution was stirred for 16 h and the reaction was quenched with 3N HC1. The mixture was stirred for 2 h and water was added. The product was extracted with diethyl ether and the combined organic extracts were dried over magnesium sulfate and concentrated in vacuo. The product was triturated with hexane, filtered and dried under suction to give the title compound as an off-white solid (2.53 g, 79% yield).

Reference： [1]Patent: WO2012/175991,2012,A1 .Location in patent: Page/Page column 78-79

7
[ 144292-32-0 ]
[ 74-88-4 ]
[ 406482-22-2 ]

Yield	Reaction Conditions	Operation in experiment
100%	With potassium carbonate; In N,N-dimethyl-formamide; for 72h;	Methyl iodide (1.56 mL, 25.1 mmol, 1.5 equ) was added dropwise to a suspension of 4-bromo- 2,3-difluorophenol (3.5 g, 16.7 mmol) and potassium carbonate (2.77 g, 20.0 mmol, 1.2 equ) in N,N-dimethylformamide (30 mL) and the mixture was stirred for 3 days. The precipitate was removed by filtration and the filtrate was concentrated to dryness in vacuo. Dichloromethane and water were added and the product was extracted with dichloromethane. The combined organic extracts were dried over magnesium sulfate and concentrated in vacuo to give l-bromo-2,3- difluoro-4-methoxybenzene as a white crystalline solid (3.8 g, quantitative).

Reference： [1]Patent: WO2012/175991,2012,A1 .Location in patent: Page/Page column 78

8
[ 406482-22-2 ]
[ 1416857-97-0 ]