[ CAS No. 80096-64-6 ] {[proInfo.proName]}

Name: 80096-64-6|6-Hydroxy-chroman-4-one|98%
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Quality Control of [ 80096-64-6 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 80096-64-6 ]

CAS No. :	80096-64-6	MDL No. :	MFCD02113988
Formula :	C₉H₈O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTKPIKIGEYFNBY-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	7098944
Synonyms :

Calculated chemistry of [ 80096-64-6 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.04
TPSA :	46.53 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.21 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.25 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.878 mg/ml ; 0.00535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 80096-64-6 ]

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

Application In Synthesis of [ 80096-64-6 ]

* 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 [ 80096-64-6 ]
Downstream synthetic route of [ 80096-64-6 ]

[ 80096-64-6 ] Synthesis Path-Upstream 1~9

1
[ 5802-17-5 ]
[ 80096-64-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With acetic acid In water; hydrogen bromide	EXAMPLE 34 6-Hydroxychroman-4-one A mixture of 50.0 g (281 mmol) of 6-methoxychroman-4-one in 350 mL 48percent HBr and 350 mL acetic acid was heated to reflux under N₂. After 4 hours, the reaction mixture was cooled to room temperature in a Rotovap (trademark) and 1 L H₂ O was added. The suspension was kept at 0° C. overnight. The mixture was filtered, and the precipitate washed two times with H₂ O, two times with hexanes and then dried under vacuum to give 43.0 g of the title product as a dark purple/black solid. 93percent yield. TLC: R_f 0.45 in 5percent CH₃ OH in --CH₂ Cl₂
81.2%	for 1 h; Heating / reflux	(3) 2,3-dihydro-6-hydroxy benzopyran-4-one Preparation: 2,3-dihydro-6-glacial acetic acid and HBr (>40percent) each 20 ml are successively added to methoxy benzopyran-4-one 2.9 g (0.0163 mol),stirred and refluxed for 1 h, and then the reactant liquor is modulated pH for 10-11 with KOH, the water layer is modulated pH for 2-3 with concentrated hydrochloric acid, and then extracted with ethyl acetate; the organic layers are combined and dried over anhydrous Na₂SO₄, cooled to precipitate black solid, and recrystallized from ethyl acetate, to obtain bright yellow crystal 2.17 g, m.p.: 142-144° C., yield: 81.2percent.

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 18, p. 2773 - 2778
[2] Patent: US5641789, 1997, A,
[3] Patent: US2008/103307, 2008, A1, . Location in patent: Page/Page column 17
[4] Patent: US5322847, 1994, A,
[5] Patent: EP641792, 1995, A1,

2
[ 625-36-5 ]
[ 108-46-3 ]
[ 80096-64-6 ]

Reference： [1] Patent: US5935958, 1999, A,
[2] Patent: EP912534, 2002, B1,

3
[ 5802-17-5 ]
[ 80096-64-6 ]

Reference： [1] Patent: US6441017, 2002, B1,

4
[ 49660-57-3 ]
[ 80096-64-6 ]

Reference： [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 7, p. 1968 - 1972[2] Angew. Chem., 2018, vol. 130, p. 1986 - 1990,5

5
[ 5802-17-5 ]
[ 144-55-8 ]
[ 80096-64-6 ]

Reference： [1] Patent: EP3401309, 2018, A1,

6
[ 110704-60-4 ]
[ 80096-64-6 ]

Reference： [1] Patent: US5322847, 1994, A,

7
[ 491-37-2 ]
[ 80096-64-6 ]

Reference： [1] Chemical Communications, 2018, vol. 54, # 18, p. 2252 - 2255

8
[ 34985-50-7 ]
[ 80096-64-6 ]

Reference： [1] Journal of Medicinal Chemistry, 1982, vol. 25, # 4, p. 393 - 397

9
[ 39223-40-0 ]
[ 80096-64-6 ]

Reference： [1] Chemische Berichte, 1933, vol. 66, p. 1168,1175

[ 80096-64-6 ] Synthesis Path-Downstream 1~40

1
[ 50-00-0 ]
[ 80096-64-6 ]
[ 506-59-2 ]
3-dimethylaminomethyl-6-hydroxy-chroman-4-one; hydrochloride [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 4205,4207

2
[ 39223-40-0 ]
[ 80096-64-6 ]

Reference： [1]Chemische Berichte,1933,vol. 66,p. 1168,1175

3
[ 34985-50-7 ]
[ 80096-64-6 ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 393 - 397

4
[ 80096-64-6 ]
[ 100-39-0 ]
[ 123094-61-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

5
[ 5802-17-5 ]
[ 80096-64-6 ]

Yield	Reaction Conditions	Operation in experiment
93%	With acetic acid; In water; hydrogen bromide;	EXAMPLE 34 6-Hydroxychroman-4-one A mixture of 50.0 g (281 mmol) of <strong>[5802-17-5]6-methoxychroman-4-one</strong> in 350 mL 48% HBr and 350 mL acetic acid was heated to reflux under N2. After 4 hours, the reaction mixture was cooled to room temperature in a Rotovap (trademark) and 1 L H2 O was added. The suspension was kept at 0 C. overnight. The mixture was filtered, and the precipitate washed two times with H2 O, two times with hexanes and then dried under vacuum to give 43.0 g of the title product as a dark purple/black solid. 93% yield. TLC: Rf 0.45 in 5% CH3 OH in --CH2 Cl2
81.2%	With water; hydrogen bromide; acetic acid; for 1.0h;Heating / reflux;	(3) 2,3-dihydro-6-hydroxy benzopyran-4-one Preparation: 2,3-dihydro-6-glacial acetic acid and HBr (>40%) each 20 ml are successively added to methoxy benzopyran-4-one 2.9 g (0.0163 mol),stirred and refluxed for 1 h, and then the reactant liquor is modulated pH for 10-11 with KOH, the water layer is modulated pH for 2-3 with concentrated hydrochloric acid, and then extracted with ethyl acetate; the organic layers are combined and dried over anhydrous Na2SO4, cooled to precipitate black solid, and recrystallized from ethyl acetate, to obtain bright yellow crystal 2.17 g, m.p.: 142-144 C., yield: 81.2%.
72%	With hydrogen bromide; acetic acid; at 100℃; for 12.0h;	A 33% hydrogen bromide solution in acetic acid (10.0 mL) was added to comuMercially available <strong>[5802-17-5]6-methoxychroman-4-one</strong> (0.30 g, 1.68 muMol), and the mixture was stirred at 100C for 12 hours. The mixture was cooled to roomtemperature, a saturated aqueous sodium bicarbonate solution was added to the mixture. The organic layer was extractedwith ethyl acetate, dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue waspurified by silica gel column chromatography (heptane/ethyl acetate = 70/30 -> 60/40) to obtain compound 13-1 (0.20g, 72%).1H NMR (300 MHz, DMSO-d6, delta): 9.36 (s, 1H), 7.07 (d, J = 3.0 Hz, 1H), 6.99 (dd, J = 8.7,3.0 Hz, 1H), 6.87 (d, J = 9.0Hz, 1H), 4.42 (t, J = 6.6 Hz, 2H), 2.72 (t, J = 6.6 Hz, 2H).

	With hydrogen bromide; In water; acetic acid;	1. 6-hydroxy chroman-4-one A mixture of 36 g of <strong>[5802-17-5]6-methoxychroman-4-one</strong> and 290 ml of 48% hydrogen bromide solution in 290 ml of glacial acetic acid was heated to reflux for 3 hours. The solvent was removed in vacuo and the residue diluted with 2 l of water and stored in a refrigerator overnight. The resulting solid was filtered, washed with water and dried, 25.7 g. The original filtrate was extracted with ethyl acetate and the organic layer dried over sodium sulfate and concentrated to give an additional 4.75 g of the titled product.
	With pyridine hydrochloride; In water;	(1) Synthesis of 6-hydroxy-4-chromanone A mixture of 24.0 g of <strong>[5802-17-5]6-methoxy-4-chromanone</strong> and 75.0 g of pyridine hydrochloride was stirred at 200C for 5 hours. The reaction mixture was allowed to cool to room temperature. Thereto was added water. The mixture was extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and concentrated. The residue was purified by the use of a column to obtain 10.64 g of an intended product. 1H NMR (CDCl3, delta) 2.81 (2H, t), 4.49 (2H, t), 6.10 (1H, bs), 6.90 (1H, d), 7.08 (1H, dd), 7.40 (1H, d).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778
[2]Patent: US5641789,1997,A
[3]Patent: US2008/103307,2008,A1 .Location in patent: Page/Page column 17
[4]Patent: EP3401309,2018,A1 .Location in patent: Paragraph 0485
[5]Patent: US5322847,1994,A
[6]Patent: EP641792,1995,A1

6
[ 109-01-3 ]
[ 50-00-0 ]
[ 80096-64-6 ]
6-hydroxy-5-(4-methyl-piperazin-1-ylmethyl)-chroman-4-one [ No CAS ]

Reference： [1]Heterocycles,2000,vol. 53,p. 197 - 204

7
[ 80096-64-6 ]
[ 68-12-2 ]
4-chloro-6-hydroxy-2H-3-chromene carbaldehyde [ No CAS ]

Reference： [1]Synthetic Communications,2000,vol. 30,p. 1103 - 1114

8
[ 80096-64-6 ]
ethyl 9-hydroxy-2-methyl-5H-chromeno[3,4-c]pyridine-1-carboxylate [ No CAS ]

Reference： [1]Synthetic Communications,2000,vol. 30,p. 1103 - 1114

9
[ 80096-64-6 ]
[ 158102-91-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

10
[ 80096-64-6 ]
[ 158102-86-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

11
[ 80096-64-6 ]
3-(6-Benzyloxy-4-oxochroman-3-ylidenemethyl)-4-methoxybenzoic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

12
[ 80096-64-6 ]
3-((3R,4R)-6-Benzyloxy-4-hydroxy-chroman-3-ylmethyl)-4-methoxy-benzoic acid methyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

13
[ 80096-64-6 ]
[ 158102-89-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

14
[ 80096-64-6 ]
[ 251639-72-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

15
[ 80096-64-6 ]
[ 251639-71-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

16
[ 80096-64-6 ]
(3R,4R)-3-(5-Amino-2-methoxy-benzyl)-6-(5,6-difluoro-benzothiazol-2-ylmethoxy)-chroman-4-ol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

17
[ 80096-64-6 ]
CP-199,330 [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

18
[ 80096-64-6 ]
CP-199,331 [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

19
[ 80096-64-6 ]
C₂₉H₂₃ClF₆N₂O₈S₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

20
[ 80096-64-6 ]
[ 251639-70-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

21
[ 80096-64-6 ]
C₂₇H₂₀F₈N₂O₈S₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 2773 - 2778

22
[ 288-32-4 ]
[ 80096-64-6 ]
[ 58479-61-1 ]
[ 1471989-14-6 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide;	Step B 6-tert-Butyldiphenylsilyloxy-2,3-dihydro-4H-chromen-4-one A mixture of <strong>[80096-64-6]6-hydroxy-2,3-dihydro-4H-chromen-4-one</strong> (1.65 g, 10.1 mmol), tert-butyldiphenylsilylchloride (6.87 g, 25.2 mmol), and imidazole (2.1 g, 30.3 mmol) in degassed DMF (30 mL) was heated at 60 C. for 18 hours. The solvent was removed in vacuo and the residue purified by silica gel chromatography, eluding with hexane-20% EtOAc, to yield the titled product.

Reference： [1]Patent: US6441017,2002,B1

23
[ 5802-17-5 ]
aqueous Na₂CO [ No CAS ]
[ 80096-64-6 ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; In aqueous HBr;	Step A 6-Hydroxy-2,3-dihydro-4H-chromen-4-one A solution of <strong>[5802-17-5]6-methoxy-2,3-dihydro-4H-chromen-4-one</strong> in 48% aqueous HBr (250 mL) and HOAc (250 mL) was heated to 75 C. for 6 hours. The reaction mixture was cooled, adjusted to pH'5 by the addition of saturated aqueous Na2CO3 and extracted with CHCl3 (2*75 mL). The combined organic extracts were dried over MgSO4, filtered, and concentrated in vacuo to give the desired compound.

Reference： [1]Patent: US6441017,2002,B1

24
[ 625-36-5 ]
[ 108-46-3 ]
[ 80096-64-6 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride;AlCl3; In nitrobenzene;	STR36 6-Hydroxy-4-chromanone, 1: A solution of resorcinol (11.0 g) in nitrobenzene (120 mL) at 5 C. was treated dropwise with betachloropropionyl chloride (12.7 g) with stirring. Anhydrous AlCl3 (31 g) was added portionwise with stirring, and the temperature was kept below 15 C. After 15 minutes the mixture was heated to 40-45 C. and kept there with stirring for 3 hours longer; it was then cooled to room temperature and allowed to stand overnight. The reaction mixture was poured with stirring into crushed ice (200 g) containing conc. HCl (10 mL). This was extracted with ether and the organic layer was extracted with 5% NaOH. The basic layer was made acidic with conc. HCl. A tar-like solid separated out and was recrystallized from hot water to yield a white solid, m.p. 138-142 C.
	With hydrogenchloride;AlCl3; In nitrobenzene;	Example 2 6-Hydroxy-4-chromanone, 1: A solution of resorcinol (11.0 g) in nitrobenzene (120 mL) at 5C was treated dropwise with beta-chloropropionyl chloride (12.7 g) with stirring. Anhydrous AlCl3 (31 g) was added portionwise with stirring, and the temperature was kept below 15C. After 15 minutes the mixture was heated to 40-45C and kept there with stirring for 3 hours longer; it was then cooled to room temperature and allowed to stand overnight. The reaction mixture was poured with stirring into crushed ice (200 g) containing conc. HCl (10 mL). This was extracted with ether and the organic layer was extracted with 5% NaOH. The basic layer was made acidic with conc. HCl. A tar-like solid separated out and was recrystallized from hot water to yield a white solid, m.p. 138-142C.

Reference： [1]Patent: US5935958,1999,A
[2]Patent: EP912534,2002,B1

Yield	Reaction Conditions	Operation in experiment
		Preparation 3 6-Hydroxy-4-chromanone A solution of 36 g of the product of the preceding Preparation in 290 ml of acetic acid and 290 ml of 48% hydrobromic acid was heated at reflux for 3 hours. The reaction was cooled and stripped in vacuo to crude product which was diluted with water (6 liters), cooled to 0-5 C. and title product recovered by filtration, 25.7 g (80%), m.p. 133-136 C. Optionally, the product is further purified by chromatography on silica gel using ethyl acetate/hexane as eluant.
		PREPARATION 3 6-Hydroxy-4-chromanone A solution of 36 g of the product of the preceding Preparation in 290 ml of acetic acid and 290 ml of 48%. hydrobromic acid was heated at reflux for 3 hours. The reaction was cooled and stripped in vacuo to crude product which was diluted with water (6 liters), cooled to 0-5 C. and title product recovered by filtration, 25.7 g (80%), mp 133-136 C. Optionally, the product is further purified by chromatography on silica gel using ethyl acetate/hexane as eluant.
		PREPARATION 3 6-Hydroxy-4-chromanone A solution of 36 g of the product of the preceding Preparation in 290 ml of acetic acid and 290 ml of 48% hydrobromic acid was heated at reflux for 3 hours. The reaction was cooled and stripped in vacuo to crude product which was diluted with water (6 liters), cooled to 0-5 C. and title product recovered by filtration, 25.7 g (80%), m.p. 133-136 C. Optionally, the product is further purified by chromatography on silica gel using ethyl acetate/hexane as eluant.

26
[ 4377-41-7 ]
[ 80096-64-6 ]
6-(2-Quinolyl)methoxy-4-chromanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium iodide; potassium carbonate; In ethyl acetate; acetone;	EXAMPLE 1 6-(2-Quinolyl)methoxy-4-chromanone A mixture of 6-hydroxy-4-chromanone (10.0 g, 0.0609 mol), 2-chloromethylquinoline (11.9 g, 0.0670 mol), sodium iodide (10.0 g, 0.0670 mol), potassium carbonate (25.3 g, 0.183 mol), and acetone (200 ml) was refluxed overnight under N2 atmosphere. After 17 hours the reaction appeared lighter and tlc analysis (10% EtOAc/CH2 Cl2) indicated complete conversion of starting material to a slightly less polar product. The mixture was cooled, filtered, and the filtrate concentrated in vacuo. The residue was taken up in ethyl acetate (400 ml), washed with H2 O and brine, dried over MgSO4, and concentrated in vacuo to a dark brown oil. Purification on a silica gel column eluted with 10% ethyl acetate/CH2 Cl2 gave title product as an off-white solid, 15.3 g (82%), m.p. 112-114 C.; tlc (1:9 ethyl acetate:CH2 Cl2) Rf 0.30.
	With sodium iodide; potassium carbonate; In ethyl acetate; acetone;	EXAMPLE 55 6-(2-Quinolyl)methoxy-4-chromanone A mixture of 6-hydroxy-4-chromanone (10.0 g, 0.0609 mol), 2-chloromethylquinoline (11.9 g, 0.0670 mol), sodium iodide (10.0 g, 0.0670 mol), potassium carbonate (25.3 g, 0.183 mol), and acetone (200 ml) was refluxed overnight under N2 atmosphere. After 17 hours the reaction appeared lighter and tlc analysis (10% EtOAc/CH2 Cl2) indicated complete conversion of starting material to a slightly less polar product. The mixture was cooled, filtered, and the filtrate concentrated in vacuo. The residue was taken up in ethyl acetate (400 ml), washed with H2 O and brine, dried over MgSO4, and concentrated in vacuo to a dark brown oil. Purification on a silica gel column eluted with 10% ethyl acetate/CH2 Cl2 gave title product as an off-white solid, 15.3 g (82%), m.p. 112-114 C.; tlc (1:9 ethyl acetate:CH2 Cl2) Rf 0.30.

Reference： [1]Patent: US6166031,2000,A
[2]Patent: US5059609,1991,A

27
[ 110704-60-4 ]
[ 80096-64-6 ]

Yield	Reaction Conditions	Operation in experiment
		Starting with 2.7 g of 2-chloromethyl-5-fluorobenzothiazol, 2.0 g of the product of Preparation G1 and 5.0 g of potassium carbonate in 80 ml of dry dimethylformamide and following the procedure of Preparation F, gave 1.17 g of the desired product.

Reference： [1]Patent: US5322847,1994,A

28
7-chloroquinolin-2-ylmethyl chloride [ No CAS ]
[ 80096-64-6 ]
[ 139425-15-3 ]

Yield	Reaction Conditions	Operation in experiment
		1. 6-(7-chloroquinol-2-ylmethoxy)chroman-4-one Starting with 1.04 g of 2-chloromethyl-7-chloroquinoline, 808 mg of the product of Preparation G1 and 1.7 g of potassium carbonate in 20 ml of dimethylformamide and using the procedure of Preparation F gave 1.22 g of the titled product, m.p. 163-164 C.

Reference： [1]Patent: US5322847,1994,A

29
[ 80096-64-6 ]
[ 100-39-0 ]
[ 584-08-7 ]
[ 123094-61-1 ]

Yield	Reaction Conditions	Operation in experiment
88%	In acetone;	EXAMPLE 35 6-Benzyloxychroman-4-one A mixture of 42.9 g (261 mmol) of the title product of Example 34, 48.7 g (352 mmol) of K2 CO3, and 32.0 mL (269 mmol) of benzyl bromide in 250 mL acetone was heated to reflux under N2. After 20 hours, the reaction mixture was cooled to room temperature, diluted with 1.5 L ethyl acetate, and filtered through Celite (trademark). The filtrate was concentrated, chromatographed (one time with CH2 Cl2, one time with 1:3 ethyl acetate-hexanes) on silica gel, and triturated with 10% diethyl ether in hexanes to give 58.37 g of the title product as a tan powder. 88% yield. 1 H NMR (300 m Hz, CDCl3): delta5.05 (s, 2H); 4.5 (t, 2H); 2.79 (t, 2H). MS (Cl, NH3): 255 M+H, Base.
	In hexane; acetone;	Step 1: 6-Benzyloxy-4-chromanone A mixture of 6-hydroxy-4-chromanone (18.6 g, 113 mmol), benzyl bromide (20 g, 116 mmol), and K2 CO3 (21 g, 152 mmol) in acetone (110 ml) was refluxed for 20 hrs. The mixture was cooled, diluted with EtOAc, and filtered through celite. The filtrate was concentrated to an oil, which was triturated with 10% Et2 O in hexane (150 ml) to gives, after filtration and washing, 28 g (87%) of the title compound.

Reference： [1]Patent: US5641789,1997,A
[2]Patent: US5149703,1992,A

30
[ 80096-64-6 ]
[ 120-14-9 ]
6-Hydroxy-3-(3,4-dimethoxybenzylidene)-4-chromanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
4.29 g (45%)		EXAMPLE 189 6-Hydroxy-3-(3,4-dimethoxybenzylidene)-4-chromanone By the method of Example 1, 5.00 g (30.5 mmol) of 6-hydroxy-4-chromanone and 5.06 g (30.5 mmol) of veratraldehyde gave 4.29 g (45%) of present title compound, tlc (66% ether-hexane) Rf 0.13.

Reference： [1]Patent: US5059609,1991,A

31
[ 74-96-4 ]
[ 80096-64-6 ]
[ 176431-77-9 ]

Yield	Reaction Conditions	Operation in experiment
70.94%	With potassium carbonate; In acetone; for 4.0h;Heating / reflux;	(1) preparation of 2,3-dihydro-6-oxethyl benzopyran-4-one: ethyl bromide 1.66 g, K2CO3 1.26 g (0.0092 mol) and acetone 50 mL are added to the 2,3-dihydro-6-hydroxybenzopyran-4-one 1.0 g (0.006 mumol) stirred and refluxed for 4 h, and then cooled to room temperature, the white like solid is filtered, and the solid is washed with 10% aqueous KOH and water. The organic layer is dried over anhydrous Na2SO4, concentrated and cooled to precipitate white like needle crystal. The residue is filtered and recrystallized from petroleum ether, to obtain light yellow needle crystal 0.77 g, m.p.: 60-62 C., yield: 70.94%.
	With potassium carbonate; In N,N-dimethyl-formamide;	(2) Synthesis of 6-ethoxy-4-chromanone 5.23 g of ethyl bromide was dropwise added to a DMF (40 ml) solution containing 4.92 g of 6-hydroxy-4-chromanone and 4.98 g of potassium carbonate. The mixture was stirred at 90C for 1.5 hours. The reaction mixture was subjected to distillation to remove DMF. To the residue was added diluted hydrochloric acid. The mixture was extracted with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate and then concentrated. The residue was purified by the use of a column to obtain 5.34 g of an intended product. 1H NMR (CDCl3, delta) 1.40 (3H, t), 2.79 (2H, t), 4.02 (2H, q), 4.49 (2H, t), 6.90 (1H, d), 7.09 (1H, dd), 7.31 (1H, d).

Reference： [1]Patent: US2008/103307,2008,A1 .Location in patent: Page/Page column 18-19
[2]Patent: EP641792,1995,A1

32
[ 80096-64-6 ]
6-Hydroxy-3-[3,4-(methylenedioxy)benzylidene]-4-chromanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9.21 g (90%)		EXAMPLE 185 6-Hydroxy-3-[3,4-(methylenedioxy)benzylidene]-4-chromanone By the method of Example 1, 5.7 g (34.8 mmol) of 6-hydroxy-4-chromanone and 5.21 g (34.8 mmol) of piperonol gave 9.21 g (90%) of present title compound, tlc (60% ether-hexane) Rf 0.30. 1 H-NMR(DMSO-d6)delta(ppm): 5.33 (d, J=2 Hz, CH2), 6.10 (s, OCH2 O), 7.0 (m, 5ArH), 7.15 (m, ArH) and 7.61 (t, J=2 Hz, vinyl H).

Reference： [1]Patent: US5059609,1991,A

33
[ 80096-64-6 ]
1-amino-3-[4-(4-methyl-1-piperazidine)butyl]-2,4-imidazoledione [ No CAS ]
[ 110-17-8 ]
1-[4-(2,3-dihydro-6-hydroxy)benzopyran]imido-3-[4-(methyl-1-piperazidine)butyl]-2,4-imidazoledione difumarate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45.54%		(4) Preparation of title compound: anhydrous methanol 10 mL and glacial acetic acid are added to 1-amino-3-[4-(4-methyl-1-piperazidine) butyl]-2,4-imidazole di:one 0.85 g (0.0316 mol), and then the solution of 2,3-dihydro-6-hydroxybenzopyran-4-one 0.52 g (0.00316 mol) in 10 mL methanol is dropped. The mixture is heated to reflux for 12.5 hr, and then modulated the pH for 7 with aqueous NaOH, extracted with chloroform. The organic layer is dried over Na2SO4, concentrated and treated with fumaric acid to form light yellow precipitate. The residue is filtered and recrystallized from anhydrous ethanol to provide white like powder 0.51 g, m.p.: 203-205 C., yield: 45.54%. IR (KBr), cm-1: 3407, 2390, 1707, 1453, 1305, 1265, 1176, 979, 763, 637. ESI-MS: [M+H]+: 416.2, [M+Na]+: 438.1. 1H-NMR (DMSO-d6), delta: 7.32 (d, 1H, Ar-H), 6.78-7.07 (m, 2H, Ar-H), 6.58 (s, 4H, 4*HOOC-=), 4.34 (s, 2H,

Reference： [1]Patent: US2008/103307,2008,A1 .Location in patent: Page/Page column 18

34
[ 80096-64-6 ]
1-amino-3-[4-(4-methyl-1-piperazidine)butyl]-2,4-imidazoledione [ No CAS ]
[ 935682-45-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 1477 - 1480

35
[ 80096-64-6 ]
[ 915404-30-7 ]
[ 935682-56-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 1477 - 1480

36
[ 80096-64-6 ]
[ 52334-81-3 ]
[ 1313034-51-3 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; acetonitrile; for 23.0h;Reflux;	<Step 1> Synthesis of 6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-chroman-4-one To a solution of <strong>[80096-64-6]6-hydroxychroman-4-one</strong> (0.55 g) in acetonitrile (50.0 mL) were added 2-chloro-5-(trifluoromethyl)pyridine (1.21 g) and potassium carbonate (1.11 g). The mixture was heated to reflux for 23 hours. After water was added to the reaction solution, the mixture was extracted with ethyl acetate. The organic layer was washed with water and brine, and then dried over anhydrous sodium sulfate. The solvent was removed by distillation under reduced pressure. The resulting residue was purified by silica gel column chromatography (eluate; n-hexane : ethyl acetate = 90:10 to 50:50) to give the title compound (0.45 g) as a beige solid.

Reference： [1]Patent: EP2518064,2012,A1 .Location in patent: Page/Page column 44

37
[ 80096-64-6 ]
[ 459-46-1 ]
[ 1361926-67-1 ]

Yield	Reaction Conditions	Operation in experiment
45%	With potassium carbonate; In acetonitrile; for 8.0h;Reflux;	General procedure: The starting material (1.0 mmol) was suspended in acetonitrile (20 mL) containing K2CO3 (2.0 mmol). The reaction was treated with an appropriately substituted arylalkyl bromide (1.2 mmol) and heated under reflux for 8 h. The reaction progress was monitored using silica gel TLC with Petroleum ether/EtOAc as mobile phase. Upon completion, the acetonitrile was evaporated in vacuo and the mixture was then poured into water, which was extracted with 3 x 50 mL of EtOAc, washed with brine, dried over anhydrous Na2SO4 and purified by chromatography (PE/EA, 50:1, 20:1, 10:1) on silica gel.

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 5929 - 5940

38
[ 80096-64-6 ]
[ 622-95-7 ]
[ 1361926-63-7 ]

Yield	Reaction Conditions	Operation in experiment
65%	With potassium carbonate; In acetonitrile; for 8.0h;Reflux;	General procedure: The starting material (1.0 mmol) was suspended in acetonitrile (20 mL) containing K2CO3 (2.0 mmol). The reaction was treated with an appropriately substituted arylalkyl bromide (1.2 mmol) and heated under reflux for 8 h. The reaction progress was monitored using silica gel TLC with Petroleum ether/EtOAc as mobile phase. Upon completion, the acetonitrile was evaporated in vacuo and the mixture was then poured into water, which was extracted with 3 x 50 mL of EtOAc, washed with brine, dried over anhydrous Na2SO4 and purified by chromatography (PE/EA, 50:1, 20:1, 10:1) on silica gel.

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 5929 - 5940

39
[ 49660-57-3 ]
[ 80096-64-6 ]

Reference： [1]Angewandte Chemie - International Edition,2018,vol. 57,p. 1968 - 1972
Angew. Chem.,2018,vol. 130,p. 1986 - 1990,5

40
[ 491-37-2 ]
[ 80096-64-6 ]

Reference： [1]Chemical Communications,2018,vol. 54,p. 2252 - 2255

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[ 80096-64-6 ] Synthesis Path-Upstream 1~9

[ 80096-64-6 ] Synthesis Path-Downstream 1~40

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