[ CAS No. 737000-76-9 ] {[proInfo.proName]}

Name: 737000-76-9|(3,5-Difluoro-2-methoxyphenyl)boronic acid|96%
Brand: Ambeed
SKU: A105846
Price: 17.0 USD
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Quality Control of [ 737000-76-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 737000-76-9 ]

SDS Specification

Alternatived Products of [ 737000-76-9 ]

Product Details of [ 737000-76-9 ]

CAS No. :	737000-76-9	MDL No. :	MFCD03095353
Formula :	C₇H₇BF₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXQHRWOUVJRCSR-UHFFFAOYSA-N
M.W :	187.94	Pubchem ID :	2734607
Synonyms :

Calculated chemistry of [ 737000-76-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.68
TPSA :	49.69 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.69 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.38 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.99 mg/ml ; 0.0106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Safety of [ 737000-76-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P302+P352-P305+P351+P338-P261	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 737000-76-9 ]

* 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 [ 737000-76-9 ]

[ 737000-76-9 ] Synthesis Path-Downstream 1~76

1
[ 737000-76-9 ]
[ 6942-36-5 ]
methyl 2-(3,5-difluoro-2-methoxyphenyl)-5-nitrobenzoate [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2006,p. 3169 - 3174

2
[ 737000-76-9 ]
[ 910216-15-8 ]

Reference： [1]European Journal of Organic Chemistry,2006,p. 3169 - 3174

3
[ 737000-76-9 ]
[ 152434-94-1 ]

Reference： [1]Organic and Biomolecular Chemistry,2007,vol. 5,p. 3431 - 3433

4
[ 202865-59-6 ]
[ 737000-76-9 ]

Reference： [1]Organic and Biomolecular Chemistry,2007,vol. 5,p. 3431 - 3433

5
[ 737000-76-9 ]
[ 935659-63-5 ]
[ 1125671-01-3 ]

Yield	Reaction Conditions	Operation in experiment
85%	With sodium carbonate;5%-palladium/activated carbon; In 1,2-dimethoxyethane; water; at 45℃; for 3h;	Example 113-(3,5-Difluoro-2-methoxyphenyl)-7-(tetrahydro-2/7-pyran-2-yloxy)-4H-chromen-4- one (39j)To a solution of 3-iodo-7-(tetrahydro-2H-pyran-2-yloxy)-4//-chromen-4-one (38)2Q (500 mg, 1 mmol) in DME (4 mL) and H2O (4 mL) were added Na2CO3 (427 mg,3 mmol), <strong>[737000-76-9]3,5-difluoro-2-methoxyphenylboronic acid</strong> (303 mg, 1.2 mmol), and Pd/C(71 mg, 5 mol %). The resulting mixture was stirred for 3 h at 45 0C and then filtered.The catalyst was washed with H2O (3 mL) and CH2Cl2 (5 mL). The aqueous phase was extracted twice with CH2Cl2. The collected organic extracts were dried (Na2SO4), filtered,25 and concentrated under reduced pressure. The crude was purified by flash chromatography (60% EtOAc/hexane) to give 39j (442 mg, 85% yield) as a colourless solid.

Reference： [1]Patent: WO2009/26657,2009,A1 .Location in patent: Page/Page column 36; 60
[2]Journal of Medicinal Chemistry,2009,vol. 52,p. 6835 - 6850

6
[ 737000-76-9 ]
[ 38496-18-3 ]
[ 1100648-30-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,2008,vol. 45,p. 1847 - 1849

7
[ 737000-76-9 ]
[ 1150114-51-4 ]

Yield	Reaction Conditions	Operation in experiment
72%		Intermediate 122: (3,5-difluoro-2-hydroxyphenyl)boronic acid; A solution of boron tribromide (1 12 ml_, 1 M in DCM, 112 mmol, 3 equiv.) was added to a solution of commercially available <strong>[737000-76-9][3,5-difluoro-2-(methyloxy)phenyl]boronic acid</strong> (7 g, 37.4 mmol) in DCM (100 ml.) at 00C. The reaction mixture was stirred at this temperature for 2h before being poured into iced water (150 ml_). The aqueous layer was extracted with DCM and the resulting organic layer was dried over sodium sulphate, filtered and concentrated under reduced pressure. The crude compound was triturated in cyclohexane to give the title compound (4.7 g, 72% yield) as a off-white solid. 1 H NMR (CD3OD, 300 MHz) delta 6.86 (m, 1 H), 6.66 (m, 1 H). LCMS: m/z 173, (M-H)", Rt 2.30 min.

Reference： [1]Patent: WO2010/15652,2010,A2 .Location in patent: Page/Page column 74

8
[ 737000-76-9 ]
[ 5469-69-2 ]
[ 1244590-66-6 ]

Reference： [1]Organic and Biomolecular Chemistry,2010,vol. 8,p. 4131 - 4136

9
[ 737000-76-9 ]
C₁₄H₁₈IN₂O₃Pol [ No CAS ]
C₂₁H₂₃F₂N₂O₄Pol [ No CAS ]

Reference： [1]Peptides,2010,vol. 31,p. 1353 - 1360

10
[ 737000-76-9 ]
4-chloro-3-iodo-1-[(4-methylphenyl)sulfonyl]-1H-pyrrolo[2,3-b]pyridine [ No CAS ]
C₂₁H₁₆F₂N₂O₃S [ No CAS ]

Reference： [1]Patent: WO2014/93383,2014,A1 .Location in patent: Paragraph 00258

11
[ 737000-76-9 ]
[ 875639-15-9 ]
[ 1613712-49-4 ]

Reference： [1]Patent: WO2014/93383,2014,A1 .Location in patent: Paragraph 00269

12
[ 737000-76-9 ]
[ 1613710-40-9 ]

Reference： [1]Patent: WO2014/93383,2014,A1

13
[ 737000-76-9 ]
[ 1613710-57-8 ]

Reference： [1]Patent: WO2014/93383,2014,A1

14
[ 737000-76-9 ]
[ 1613710-81-8 ]

Reference： [1]Patent: WO2014/93383,2014,A1

15
[ 737000-76-9 ]
[ 1613710-83-0 ]

Reference： [1]Patent: WO2014/93383,2014,A1

16
[ 737000-76-9 ]
[ 1613710-91-0 ]

Reference： [1]Patent: WO2014/93383,2014,A1

17
[ 737000-76-9 ]
[ 1613710-92-1 ]

Reference： [1]Patent: WO2014/93383,2014,A1

18
[ 737000-76-9 ]
[ 1613710-93-2 ]

Reference： [1]Patent: WO2014/93383,2014,A1

19
[ 737000-76-9 ]
[ 1613710-95-4 ]

Reference： [1]Patent: WO2014/93383,2014,A1

20
[ 737000-76-9 ]
[ 1613710-97-6 ]

Reference： [1]Patent: WO2014/93383,2014,A1

21
[ 737000-76-9 ]
[ 1613710-99-8 ]

Reference： [1]Patent: WO2014/93383,2014,A1

22
[ 737000-76-9 ]
[ 1613711-05-9 ]

Reference： [1]Patent: WO2014/93383,2014,A1

23
[ 737000-76-9 ]
[ 1613711-22-0 ]

Reference： [1]Patent: WO2014/93383,2014,A1

24
[ 737000-76-9 ]
[ 1613711-28-6 ]

Reference： [1]Patent: WO2014/93383,2014,A1

25
[ 737000-76-9 ]
[ 1613711-29-7 ]

Reference： [1]Patent: WO2014/93383,2014,A1

26
[ 737000-76-9 ]
[ 1613711-30-0 ]

Reference： [1]Patent: WO2014/93383,2014,A1

27
[ 737000-76-9 ]
[ 1613712-52-9 ]

Reference： [1]Patent: WO2014/93383,2014,A1

28
[ 737000-76-9 ]
[ 1613712-62-1 ]

Reference： [1]Patent: WO2014/93383,2014,A1

29
[ 737000-76-9 ]
[ 1613712-64-3 ]

Reference： [1]Patent: WO2014/93383,2014,A1

30
[ 737000-76-9 ]
[ 1613712-66-5 ]

Reference： [1]Patent: WO2014/93383,2014,A1

31
[ 737000-76-9 ]
[ 1613712-70-1 ]

Reference： [1]Patent: WO2014/93383,2014,A1

32
[ 737000-76-9 ]
[ 1613712-71-2 ]

Reference： [1]Patent: WO2014/93383,2014,A1

33
[ 737000-76-9 ]
[ 1613712-72-3 ]

Reference： [1]Patent: WO2014/93383,2014,A1

34
[ 737000-76-9 ]
[ 1613712-74-5 ]

Reference： [1]Patent: WO2014/93383,2014,A1

35
[ 737000-76-9 ]
[ 1613712-76-7 ]

Reference： [1]Patent: WO2014/93383,2014,A1

36
[ 737000-76-9 ]
[ 1613712-78-9 ]

Reference： [1]Patent: WO2014/93383,2014,A1

37
[ 737000-76-9 ]
[ 1613712-80-3 ]

Reference： [1]Patent: WO2014/93383,2014,A1

38
[ 737000-76-9 ]
[ 1613713-00-0 ]

Reference： [1]Patent: WO2014/93383,2014,A1

39
[ 737000-76-9 ]
C₁₄H₁₀BrClN₂O₂S [ No CAS ]
[ 1613712-49-4 ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In acetonitrile; at 90℃;Inert atmosphere; Sealed tube;	A solution of 30 (200 mg, 0.418 mmol) and 84 (78.60 mg, 0.418 mmol) in acetonitrile was added cesium carbonate (272.36 mg, 0.836 mmol). The reaction was degassed and purged with nitrogen for 10 min. Pd(dppf)Cl2 (17.06 mg, 0.0209 mmol) was added to the reaction. The reaction was degassed and purged with nitrogen for another 10 min, heated to 90 C. under sealed condition overnight, then allowed to cool to rt, and diluted with chloroform. The organic layer was filtered through Celite plug and concentrated to get the crude, which was purified through flash chromatography by using 100-200 mesh silica gel. The compound was eluted in 5% ethyl acetate in hexane as off-white solid compound 85.

Reference： [1]Patent: US2014/315909,2014,A1 .Location in patent: Paragraph 0217

40
[ 737000-76-9 ]
N-(3-(3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)acrylamide [ No CAS ]