[ CAS No. 203059-80-7 ]

Name: 203059-80-7|1,2-Difluoro-4,5-dimethoxybenzene|98%
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Quality Control of [ 203059-80-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 203059-80-7 ]

CAS No. :	203059-80-7	MDL No. :	MFCD00070789
Formula :	C₈H₈F₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWAOVLXLTJXDGS-UHFFFAOYSA-N
M.W :	174.14	Pubchem ID :	853175
Synonyms :

Calculated chemistry of [ 203059-80-7 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.34
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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.61 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.46 mg/ml ; 0.00838 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.108 mg/ml ; 0.000621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Safety of [ 203059-80-7 ]

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

Application In Synthesis of [ 203059-80-7 ]

* 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.

Downstream synthetic route of [ 203059-80-7 ]

[ 203059-80-7 ] Synthesis Path-Downstream 1~19

1
[ 908094-01-9 ]
4,5-difluorocatechol [ No CAS ]
[ 203059-80-7 ]

Reference： [1]Wunderwald, Ulrike; Hofrichter, Martin; Kreisel, Günter; Fritsche, Wolfgang [Biodegradation, 1997, vol. 8, # 6, p. 379 - 385]

2
[ 203059-80-7 ]
[ 246029-17-4 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium thiomethoxide In N,N-dimethyl-formamide at 20℃; for 2h;	5 Preparation 54,5-DIFLUORO-2-METHOXYPHENOLTo a solution of 1 ,2-difluoro-4,5-dimethoxybenzene (5 g, 28.7 mmol) in DMF (14 ml) was added sodium thiomethoxide (6.2 g, 88.5 mmol). After 30 min more DMF (4 ml) was added. The mixture was stirred in room temperature for 1 h 30 min and cooled on an icebath. Water was added and then HCI (10% in H2O). The solution was extracted with EtOAc and the combined organic phases were washed with water, dried (MgSO4) and evaporated to dryness with EtOH. Purification on flash column chromatography (Isooctane/EtOAc) gave the title compound (1.5 g). MS m/z (rel. intensity, 70 eV) 160 (M+, 82) 145 (bp), 117 (63), 97 (8), 88 (9).
	Stage #1: 1,2-difluoro-4,5-dimethoxybenzene With sodium thiomethoxide In N,N-dimethyl-formamide at 100℃; for 6h; Stage #2: In ethyl acetate	28.i Sodium thiomethoxide (0.4g) was added to a solution of 1, 2-difluoro-4,5- dimethoxybenzene (1. OG) in DMF (LOML) at RT, then heated at 100°C for 4h. A further 0. 8G of sodium thiomethoxide was added, the mixture heated for a further 2H. The mixture was cooled, partitioned between ethylacetate/2M hydrochloric acid, the organics dried and evaporated under reduced pressure, yield 1. 05g

Reference： [1]Current Patent Assignee: NSAB - WO2009/133109, 2009, A1 Location in patent: Page/Page column 43
[2]Current Patent Assignee: ASTRAZENECA PLC - WO2005/18529, 2005, A2 Location in patent: Page/Page column 44

3
[ 15448-47-2 ]
[ 203059-80-7 ]
[ 1188412-61-4 ]

Yield	Reaction Conditions	Operation in experiment
19%	Stage #1: 1,2-difluoro-4,5-dimethoxybenzene With sec.-butyllithium In tetrahydrofuran; cyclohexane at -78 - 70℃; Stage #2: (R)-propylene oxide With boron trifluoride diethyl etherate In tetrahydrofuran; diethyl ether; cyclohexane at -105 - -90℃; Stage #3: With water; ammonium chloride In tetrahydrofuran; diethyl ether; cyclohexane at -90 - 0℃;	1 A solution of 1,2-difluoro-4,5-dimethoxybenzene (3.48 g, 20 mmol) in 10 mL of anhydrous THF was slowly added to a cooled at -78 °C solution of sec-BuLi in THF/cyclohexane (1.4M in cyclohexane, 15 mL, 21 mmol mixed with 80 mL of THF). The mixture was stirred at - 70 °C for 10 min, then a solution of R-(+)-propylene oxide (1.51 g, 1.8 mL, 26 mmol) in 15 mL of THF was added dropwise at -100 °C to -90 °C, then the mixture was cooled to -105 °C and a 46.5% solution of BF3 in diethyl ether (4.18 mL, 30 mmol) was added dropwise. The mixture was stirred at -100 °C to -90 °C for 2 h, then the reaction was quenched with 20 mL of sat. aq. NH4Cl at -90 °C. The mixture was stirred and warmed to 0 °C overnight. Then 20 mL of water was added and mixture was extracted with EtOAc (2x60 mL), the extract was dried over Na2SO4 and evaporated to give crude oil, which was purified by column (silicagel, EtOAc/hexane 1 :9, Rf = 0.29 in EtOAc/hexane 3:7) to give (2R)-1-(2,3-difluoro-5,6-dimethoxyphenyl)propan-2-ol (883 mg, 19 %) as pale oil. 1H NMR (300 MHz, CDCl3): δ 6.65 (m, 1H), 4.06 (m, 1H), 3.83 (s, 3H), 3.82 (s, 3H), 2.87 (m, 2H), 2.05 (d, J = 4.71 Hz, 1H), 1.25 (d, J = 6.24 Hz, 3H).

Reference： [1]Current Patent Assignee: CHEMBRIDGE CORPORATION - WO2009/117097, 2009, A1 Location in patent: Page/Page column 88-89

4
[ 90076-65-6 ]
[ 203059-80-7 ]
Li⁽¹⁺⁾*C₂F₆NO₄S₂^(1-)*2C₈H₈F₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	at 20 - 150℃; Inert atmosphere;

Reference： [1]Moriya, Makoto; Kato, Daiki; Sakamoto, Wataru; Yogo, Toshinobu [Chemistry - A European Journal, 2013, vol. 19, # 40, p. 13554 - 13560]

5
[ 203059-80-7 ]
[ 1188412-64-7 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: sec.-butyllithium / tetrahydrofuran; cyclohexane / -78 - 70 °C 1.2: -105 - -90 °C 1.3: -90 - 0 °C 2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / -10 - 20 °C 3.1: sodium azide / N,N-dimethyl-formamide / 2 h / 80 °C 4.1: hydrogen / palladium 10% on activated carbon / ethyl acetate / 1 h

Reference： [1]Current Patent Assignee: CHEMBRIDGE CORPORATION - WO2009/117097, 2009, A1

6
[ 203059-80-7 ]
C₁₁H₁₅F₂N₃O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1.1: sec.-butyllithium / tetrahydrofuran; cyclohexane / -78 - 70 °C 1.2: -105 - -90 °C 1.3: -90 - 0 °C 2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / -10 - 20 °C 3.1: sodium azide / N,N-dimethyl-formamide / 2 h / 80 °C

Reference： [1]Current Patent Assignee: CHEMBRIDGE CORPORATION - WO2009/117097, 2009, A1

7
[ 203059-80-7 ]
[ 1188413-06-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: sec.-butyllithium / tetrahydrofuran; cyclohexane / -78 - 70 °C 1.2: -105 - -90 °C 1.3: -90 - 0 °C 2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / -10 - 20 °C

Reference： [1]Current Patent Assignee: CHEMBRIDGE CORPORATION - WO2009/117097, 2009, A1

8
[ 203059-80-7 ]
[ 1193392-76-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: sodium thiomethoxide / N,N-dimethyl-formamide / 2 h / 20 °C 2: potassium hydroxide / ethanol; water / 1.75 h / Reflux 3: hydrogen bromide / 3 h / 105 °C / Cooling on icebath 4: potassium hydroxide / ethanol / 5.5 h / Reflux