[ CAS No. 82830-49-7 ] {[proInfo.proName]}

Name: 82830-49-7|2-Fluoro-1,4-dimethoxybenzene|98%
Brand: Ambeed
SKU: A221173
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Quality Control of [ 82830-49-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 82830-49-7 ]

SDS Specification

Alternatived Products of [ 82830-49-7 ]

Product Details of [ 82830-49-7 ]

CAS No. :	82830-49-7	MDL No. :	MFCD00042487
Formula :	C₈H₉FO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNCYZVMZKSOPMU-UHFFFAOYSA-N
M.W :	156.15	Pubchem ID :	145002
Synonyms :

Calculated chemistry of [ 82830-49-7 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.38
TPSA :	18.46 Å²

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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.735 mg/ml ; 0.00471 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	1.59 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.189 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Safety of [ 82830-49-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 82830-49-7 ]

* 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 [ 82830-49-7 ]
Downstream synthetic route of [ 82830-49-7 ]

[ 82830-49-7 ] Synthesis Path-Upstream 1~6

1
[ 367-28-2 ]
[ 77-78-1 ]
[ 82830-49-7 ]

Reference： [1] Journal of Medicinal Chemistry, 1982, vol. 25, # 10, p. 1163 - 1168

2
[ 150-78-7 ]
[ 82830-49-7 ]

Reference： [1] Journal of Organic Chemistry, 1995, vol. 60, # 15, p. 4730 - 4737
[2] Journal of Medicinal Chemistry, 1996, vol. 39, # 21, p. 4261 - 4274

3
[ 133745-75-2 ]
[ 150-78-7 ]
[ 82830-49-7 ]

Reference： [1] Patent: US5849769, 1998, A,

4
[ 82830-49-7 ]
[ 1070663-78-3 ]

Reference： [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 10, p. 2031 - 2037

5
[ 13716-10-4 ]
[ 21524-34-5 ]
[ 82830-49-7 ]
[ 1160861-53-9 ]

Yield	Reaction Conditions	Operation in experiment
18%	Stage #1: With magnesium; ethylene dibromide In tetrahydrofuranInert atmosphere; Reflux Stage #2: With n-butyllithium In tetrahydrofuran; hexane at -78 - 20℃; Inert atmosphere Stage #3: With copper(l) chloride In tetrahydrofuran; hexane at 20 - 75℃; for 48 h;	EXAMPLE THREE: Synthesis of Ligand 6; An oven-dried three-neck 100 rnL round bottom flask, which was equipped with a magnetic stir bar and charged with Magnesium shavings (360 mg, 15.36 mmol), was fitted with a reflux condenser, glass stopper, and rubber septum. The flask was evacuated and backfilled with argon (this process was repeated a total of 3 times) and then THF (40 mL) and 2,4,6-triisopropylbromobenzene (3.62 g, 12.8 mmol) were added via syringe. The reaction was heated to reflux and 1 ,2-dibromethane (40 μL) was added dropwise. The reaction was allowed to stir at reflux for 1 h and then was cooled to room temperature. A separate oven-dried 500 mL round bottom schlenk flask, which was equipped with a magnetic stir bar and fitted with a septum, was evacuated and backfilled with argon (this process was repeated a total of 3 times) and then THF (160 mL) and 1 ,4-dimethoxy-2- fluorobenzene (2 g, 12.8 mmol) were added to the flask via syringe. The reaction was cooled to -78 ⁰C and n-BuLi (2.5 M in Hexane, 5.12 mL, 12.8 mmol) was added dropwise over a 15 min period. The solution was stirred for 30 min and the Grignard reagent, which was prepared in the first reaction vessel, was added via cannula transfer over a 20 min period and allowed to stir at -78 ⁰C for 1 h. The reaction was warmed to room temperature slowly where it was stirred for an additional 3 h. Under a constant flow of argon the septum was removed and anhydrous CuCl (1.267 g, 12.8 mmol) was added quickly. The ClP(t-Bu)2 (2.44 mL, 12.8 mmol) was then added via syringe and the schlenk tube was sealed with a Teflon screw cap. The reaction was heated to 75 ⁰C for 48 h and then cooled to room temperature. The reaction was quenched with 30percent aqueous NH₄OH (100 mL) and the resulting suspension was extracted with EtOAc (200 mL). The organic layer was washed with 30percent aqueous NH₄OH (3 x 100 mL) and brine (100 mL), dried over MgSO₄, filtered, and concentrated on a rotary evaporator to yield a thick yellow oil. The crude material was taken up in minimum amount of hot MeOH and placed in a -25 ⁰C freezer over night to yield 1.11 g (18percent) of white crystals.

Reference： [1] Patent: WO2009/76622, 2009, A2, . Location in patent: Page/Page column 116

6
[ 82830-49-7 ]
[ 1160861-53-9 ]

Reference： [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 10, p. 2031 - 2037

[ 82830-49-7 ] Synthesis Path-Downstream 1~88

1
[ 4885-02-3 ]
[ 82830-49-7 ]
[ 82830-48-6 ]

Reference： [1]Patent: WO2018/157800,2018,A1 .Location in patent: Paragraph 0431-0432
[2]Journal of Medicinal Chemistry,1982,vol. 25,p. 1163 - 1168

2
[ 367-28-2 ]
[ 77-78-1 ]
[ 82830-49-7 ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 1163 - 1168

3
[ 916433-73-3 ]
[ 5674-01-1 ]
[ 82830-49-7 ]
[ 916433-81-3 ]
[ 916433-78-8 ]

Reference： [1]Journal of the American Chemical Society,2006,vol. 128,p. 14042 - 14043

4
[ 82830-49-7 ]
[ 783342-44-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1675 - 1681

5
[ 82830-49-7 ]
[ 783342-45-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1675 - 1681

6
[ 82830-49-7 ]
[ 783342-26-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1675 - 1681

7
[ 82830-49-7 ]
[ 783342-72-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1675 - 1681

8
[ 82830-49-7 ]
(2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-2-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-chroman-6-ol [ No CAS ]