[ CAS No. 56346-41-9 ] {[proInfo.proName]}

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Quality Control of [ 56346-41-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 56346-41-9 ]

SDS Specification

Alternatived Products of [ 56346-41-9 ]

Product Details of [ 56346-41-9 ]

CAS No. :	56346-41-9	MDL No. :	MFCD11848177
Formula :	C₈H₈FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRBQMPCMLZNPSK-UHFFFAOYSA-N
M.W :	153.15	Pubchem ID :	14422953
Synonyms :

Calculated chemistry of [ 56346-41-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.02
TPSA :	21.26 ?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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.775 mg/ml ; 0.00506 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.35 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.152 mg/ml ; 0.000993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Safety of [ 56346-41-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 56346-41-9 ]

* 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 [ 56346-41-9 ]

[ 56346-41-9 ] Synthesis Path-Downstream 1~12

1
[ 103361-99-5 ]
[ 56346-41-9 ]

Yield	Reaction Conditions	Operation in experiment
55.01%	With lithium aluminium tetrahydride; In tetrahydrofuran; at 20℃; for 16h;Inert atmosphere;	To lithium tetrahydroaluminum (284mg, 7.48mmol)Tetrahydrofuran (5mL)To the suspension was added compound 2 (500 mg, 2.99 mmol).The mixture was stirred at room temperature under a nitrogen atmosphere for 16 hours.The reaction system is water,15% sodium hydroxide aqueous solution was quenched, suction filtered, and the filtrate was extracted with ethyl acetate.Concentration and purification by column chromatography gave Compound 3 (252 mg, yield: 55.01%) as a yellow oil.

Reference： [1]Patent: CN110511220,2019,A .Location in patent: Paragraph 0496; 0497; 0501-0503
[2]Bioorganic and Medicinal Chemistry Letters,2008,vol. 18,p. 4700 - 4704

2
[ 56346-41-9 ]
[ 6160-65-2 ]
C₉H₉FN₂OS [ No CAS ]

Reference： [1]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
[ 32315-10-9 ]
[ 56346-41-9 ]
E-4-aminoadamantan-1-ol [ No CAS ]
7-fluoro-N-(E-5-hydroxyadamantan-2-yl)-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		To a solution of triphosgene (138 mg) in chloroform (3 ml), a solution of triethylamine (0.19 ml) and 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine obtained in Reference Example 19 (142 mg) in chloroform (1 ml) was added under ice cooling and stirred at the same temperature for 10 minutes. To the reaction mixture, E-4-aminoadamantan-1-ol obtained in Reference Example 2 (153 mg), triethylamine (0.19 ml) and N,N-dimethylformamide (3 ml) were then added and stirred at room temperature for 20 hours. The reaction mixture was poured into water and extracted with ethyl acetate. The organic layer was washed sequentially with 1M aqueous hydrochloric acid, saturated aqueous sodium bicarbonate, water and brine. After drying over anhydrous magnesium sulfate, the desiccant was filtered off and the solvent was distilled off under reduced pressure. The resulting residue was purified by silica gel column chromatography (eluding solvent: chloroform alone → chloroform:methanol = 47:3). The residue was converted into a powder form by addition of a mixed solvent of diethyl ether and n-hexane, and then collected by filtration to give the titled compound (Compound 24, 190 mg) as a colorless powder. 1H NMR (300 MHz, CHLOROFORM-D) δ 1.38 (s, 1 H), 1.46-1.60 (m, 4 H), 1.71-1.81 (m, 4 H), 1.85-1.94 (m, 2 H), 2.09-2.18 (m, 3 H), 3.86 (dd, J=5.2, 4.2 Hz, 2 H), 3.92-3.99 (m, 1 H), 4.24 (dd, J=5.2, 4.2 Hz, 2 H), 5.46-5.53 (m, 1 H), 6.64-6.73 (m, 2 H), 7.20-7.25 (m, 1 H).

Reference： [1]Patent: EP2172453,2010,A1 .Location in patent: Page/Page column 30

5
[ 56346-41-9 ]
C₁₁H₁₂FNO₃ [ No CAS ]