[ CAS No. 53981-24-1 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 53981-24-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 53981-24-1 ]

SDS Specification

Alternatived Products of [ 53981-24-1 ]

Product Details of [ 53981-24-1 ]

CAS No. :	53981-24-1	MDL No. :	MFCD00671759
Formula :	C₆H₆FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIDUNAVOCYMUFB-UHFFFAOYSA-N
M.W :	127.12	Pubchem ID :	185763
Synonyms :

Calculated chemistry of [ 53981-24-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.83
TPSA :	46.25 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 :	Yes
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.04 mg/ml ; 0.016 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	2.96 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.52 mg/ml ; 0.0199 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Safety of [ 53981-24-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 53981-24-1 ]

* 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 [ 53981-24-1 ]
Downstream synthetic route of [ 53981-24-1 ]

[ 53981-24-1 ] Synthesis Path-Upstream 1~1

1
[ 53981-24-1 ]
[ 153403-53-3 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 16, p. 4689 - 4693
[2] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 7, p. 1975 - 1980
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 9, p. 3044 - 3049
[4] Patent: WO2014/164749, 2014, A1,

[ 53981-24-1 ] Synthesis Path-Downstream 1~8

1
[ 53981-24-1 ]
[ 56-81-5 ]
[ 135838-04-9 ]

Reference： [1]Monatshefte fur Chemie,2002,vol. 133,p. 1437 - 1442

2
[ 53981-24-1 ]
[ 79-04-9 ]
[ 103361-99-5 ]

Yield	Reaction Conditions	Operation in experiment
87%	With tetra-N-butylammonium tribromide; potassium carbonate; In acetonitrile;Reflux;	To a suspension of 2-amino-5-fluorophenol (Alfa, 15.00 g, 118 mmol), K2CO3 (48.9 g, 354 mmol) and tetrabutyl-ammonium bromide (3.80 g, 11.80 mmol) in MeCN (200 mL) was added 2-chloroacetyl chloride (14.66 g, 130 mmol) dropwise at 0 C. The reaction mixture was warmed to rt and then heated at reflux overnight. The reaction mixture was cooled to ambient temperature and concentrated in vacuo. The solid was collected, washed with water (100 mL) and dried in vacuo to give 7-fluoro-4H-benzo[1,4]oxazin-3-one as a pale solid (17.2 g, 87%). 1H NMR (DMSO-d6, 400 MHz): delta10.71 (s, 1H), 6.84-6.88 (m, 2H), 6.76-6.81 (m, 1H), 4.57 (s, 2H).
76.05%	With tetrabutylammomium bromide; potassium carbonate; In acetonitrile; at 65℃; for 15h;Inert atmosphere;	To 2-amino-5-fluorophenol (500mg, 3.94mmol)Acetonitrile (5mL)Chloroacetyl chloride (490mg, 4.33mmol),Potassium carbonate (1.63g, 11.82mmol)And tetrabutylammonium bromide (126 mg, 0.39 mmol).The reaction mixture was heated to 65 C under a nitrogen atmosphere for 15 hours.Cool to room temperature, suction filter, and concentrate the filtrate in vacuo.Purification by column chromatography gave the compound as a yellow oil (500 mg, yield: 76.05%).

Reference： [1]Archiv der Pharmazie,2018,vol. 351
[2]Patent: US2014/206663,2014,A1 .Location in patent: Paragraph 0977; 0978
[3]Journal of Medicinal Chemistry,2015,vol. 58,p. 222 - 236
[4]Patent: CN110511220,2019,A .Location in patent: Paragraph 0496-0500
[5]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4700 - 4704

3
[ 53981-24-1 ]
[ 106-93-4 ]
[ 56346-41-9 ]

Yield	Reaction Conditions	Operation in experiment
43%	With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 6h;	A suspension of 2-amino-5-fluorophenol (5.0 g, 39.37 mmol), 1,2-dibromoethane (21.9 g, 118.15 mmol), and potassium carbonate (27.16 g, 196.8 mmol) in DMF (50 mL) was stirred at 100C for 6 h. The reaction was diluted with water and extracted the product into ethyl acetate. The combined organic layer was washed with water, brine, dried over anhyd. Na2S04 and concentrated in vacuo. The residue was purified by column chromatography over silica gel (100-200 mesh) with 10% ethyl acetate in pet-ether as eluant gave 2.6 g (43%) of 7-fluoro-3,4- dihydro-2H-benzo[b][1,4]oxazine I-73 as a brown solid. 1H NMR (400 MHz, CDCI3): 6.46-6.55 (m, 3H), 4.24 (t, J = 4.4 Hz, 2H), 3.61 (br. s, 1H), 3.38 (t, J = 4.4 Hz, 2H).
	With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 125℃;	To a solution of 5-fluoro-2-nitrophenol (9.50 g) in methanol (10 ml), 5% palladium on activated carbon (1.90 g) was added and stirred overnight under a hydrogen atmosphere at room temperature. The catalyst was filtered off and the solvent was distilled off under reduced pressure. The resulting residue was converted into a powder form by addition of chloroform, and then collected by filtration to give 2-amino-5-fluorophenol (6.81 g) as a brown powder. To a solution of 2-amino-5-fluorophenol thus obtained (3.00 g) in N,N-dimethylformamide (20 ml), potassium carbonate (16.31 g) and 1,2-dibromoethane (3.05 ml) were added and stirred at 125C for 10 hours. The reaction mixture was allowed to stand overnight at room temperature, to which additional 1,2-dibromoethane (1.52 ml) was then added and stirred at 125C for 7 hours. After cooling at room temperature, the reaction mixture was diluted with water under ice cooling and extracted with ethyl acetate. The organic layer was washed sequentially with water and brine, dried over anhydrous sodium sulfate and then filtered to remove the desiccant, followed by distilling off the solvent under reduced pressure. The resulting residue was purified by NH silica gel column chromatography (eluting solvent: n-hexane:ethyl acetate = 9:1 to 7:3) to give the titled compound, i.e., 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine (1.15 g) as a red-brown oil. 1H NMR (300 MHz, CHLOROFORM-D) δ 3.35-3.42 (m, 2 H), 3.60 (brs, 1 H), 4.22-4.26 (m, 2 H), 6.44-6.56 (m, 3 H).

Reference： [1]Patent: WO2014/78813,2014,A1 .Location in patent: Page/Page column 143; 144
[2]Patent: EP2172453,2010,A1 .Location in patent: Page/Page column 14-15

4
[ 53981-24-1 ]
[ 107-02-8 ]
[ 135838-04-9 ]

Yield	Reaction Conditions	Operation in experiment
12%		Intermediate 14 6-Fluoro-8-q uinolinol 2-Amino-5-fluorophenol (for example, as prepared for Intermediate 13) (602 mg, 4.74 mmol) was dissolved in 5M hydrochloric acid (21 ml). Toluene (6.5 ml) and acrolein (1 ml, 14 mmol) were added to the solution and the mixture was stirred at 1000C overnight. The aqueous layer was removed and 10M sodium hydroxide was added until the solution was neutral. The compound which precipitated was extracted with dichloromethane and the organic phase was washed with water and brine, then it was dried with sodium sulphate, filtered and evaporated. The residue was dissolved in dichloromethane and purified by Flashmaster (50 g cartridge, 0-50% ethyl acetate- dichloromethane, 60 min). Pure fractions were combined and evaporated to give the title compound (96 mg, 12%). LCMS RT=1.97 min, ES+ve m/z 164 (M+H)+. RT=2.85 min, ES+ve m/z 176 (M+H)+.

Reference： [1]Chemical Communications,2015,vol. 51,p. 15458 - 15461
[2]Patent: WO2010/94643,2010,A1 .Location in patent: Page/Page column 46

5
[ 53981-24-1 ]
[ 103361-99-5 ]

Reference： [1]Patent: WO2014/78802,2014,A1

6
[ 3054-95-3 ]
[ 53981-24-1 ]
[ 135838-04-9 ]

Yield	Reaction Conditions	Operation in experiment
55%	With hydrogenchloride; In water; at 111℃; for 24.0h;	General procedure: A 1N HCl solution (82.5 mL) was added to the aniline (~1 mmol) in a round bottom flask. To this was added acrolein diethyl acetal (2.5 mmol). The resulting solution was refluxed at 111 C for 24 hours. After cooling to room temperature, the solution was neutralized (pH 7-8) by addition of solid Na2CO3. The product was then extracted into dichloromethane (3 x 100 mL), and the combined organic layers were dried over Na2SO4 and evaporated under reduced pressure. The crude residue was then purified by column chromatography (elution mixture of hexane with ethyl acetate or 15% ethyl acetate/cyclohexane with methanol) to give the desired quinoline product.

Reference： [1]Tetrahedron Letters,2015,vol. 56,p. 6436 - 6439

7
[ 53981-24-1 ]
[ 96-34-4 ]
[ 103361-99-5 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium fluoride; potassium carbonate; In N,N-dimethyl-formamide; at 50 - 80℃;	A certain amount of DMF, potassium carbonate, and C6H6FNO and potassium fluoride obtained in step (1) were sequentially added to the reactor.KF, a certain amount of methyl chloroacetate was added dropwise, and the dropping was controlled for 2 to 3 hours without significant exotherm.After the completion of the addition of 50-80 C reaction for 4 hours, the mixture gradually turned yellow, sampling raw materials less than 0.5%;After passing the filter to remove the potassium salt,Filtrate recovery DMF,After recycling, add a certain amount of methanol, warm up to 60-70 degrees, heat for 30 minutes, and start cooling down to 10-20 degrees.Filter to give Intermediate 2;

Reference： [1]Patent: CN107459495,2017,A .Location in patent: Paragraph 0036; 0038; 0048; 0049

8
[ 53981-24-1 ]
[ 56346-41-9 ]

Reference： [1]Patent: CN110511220,2019,A
[2]Molecules,2020,vol. 25
[3]Patent: WO2021/188769,2021,A1

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Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Electrophilic Substitution of the Phenol Aromatic Ring • Etherification Reaction of Phenolic Hydroxyl Group • Friedel-Crafts Reaction • Halogenation of Phenols • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Leuckart-Wallach Reaction • Mannich Reaction • Oxidation of Phenols • Pechmann Coumarin Synthesis • Petasis Reaction • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reimer-Tiemann Reaction • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction • Vilsmeier-Haack Reaction

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[ 53981-24-1 ]

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[ CAS No. 53981-24-1 ] {[proInfo.proName]}

Quality Control of [ 53981-24-1 ]

Related Doc. of [ 53981-24-1 ]

Product Details of [ 53981-24-1 ]

Calculated chemistry of [ 53981-24-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 53981-24-1 ]

Application In Synthesis of [ 53981-24-1 ]

[ 53981-24-1 ] Synthesis Path-Upstream 1~1

[ 53981-24-1 ] Synthesis Path-Downstream 1~8

Technical Information

Related Functional Groups of [ 53981-24-1 ]

Fluorinated Building Blocks

Aryls

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
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