[ CAS No. 320407-92-9 ] {[proInfo.proName]}

Name: 320407-92-9|4-(Bromomethyl)-2-chloro-1-methoxybenzene|95%
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SKU: A145736
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Quality Control of [ 320407-92-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 320407-92-9 ]

CAS No. :	320407-92-9	MDL No. :	MFCD06858766
Formula :	C₈H₈BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDYJMOYDXJQHFS-UHFFFAOYSA-N
M.W :	235.51	Pubchem ID :	11470370
Synonyms :

Calculated chemistry of [ 320407-92-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.78
TPSA :	9.23 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.09 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.386 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00927 mg/ml ; 0.0000394 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Safety of [ 320407-92-9 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 320407-92-9 ]

* 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.

Upstream synthesis route of [ 320407-92-9 ]
Downstream synthetic route of [ 320407-92-9 ]

[ 320407-92-9 ] Synthesis Path-Upstream 1~6

1
[ 22002-44-4 ]
[ 320407-92-9 ]

Yield	Reaction Conditions	Operation in experiment
82%	With azobisisobutyronitrile In N-Bromosuccinimide; water	3-Chloro-4-methoxytoluene 8 (2.6 mL, 19.2 mmol) was dissolved in dichlomethane (30 mL) and N-bromosuccinimide (3.75 g, 21.1 mmol) was added followed by AIBN (36.0 mg). The reaction was heated to reflux for 19 hrs., then cooled to room temperature and the precipitate was filtered off. The filtrate was diluted with dichloromethane and washed with 0.5 M aqueous sodium bicarbonate, followed by water. The organic mixture was dried over sodium sulfate, filtered and concentrated under vacuum to yield 9 (4.73 g, 82percent). The benzyl bromide was used as the crude material without further purification. ¹H NMR (400 MHz, CDCl₃): δ 7.42 (d, 1H, J=2.4 Hz), 7.26 (dd, 1H, J=2.4 Hz, J=8.4 Hz), 6.88 (d, 1H, J=8.4 Hz), 4.44 (s, 2H), 3.90 (s, 3H).
58%	With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 4.5 h; Reflux	Preparation 594-(Bromomethyl)-2-chloro-1 -methoxybenzeneTo a solution of 2-chloro-1 -methoxy-4-methylbenzene (300 mg, 1 .92 mmol) in carbon tetrachloride (1 0.0 ml_) was added N-bromosuccinimide (445 mg, 2.50 mmol) and benzoylperoxide (4.6 mg, 0.0192 mmol) and the reaction heated to reflux for 4.5 hours. The reaction mixture was allowed to cool to room temperature, diluted with DCM (20.0 ml_) and partitioned with a saturated aqueous solution of sodium hydrogen peroxide (30.0 ml_). The organic layer was separated and the aqueous extracted with DCM (30 ml_). The combined organics were washed with brine (50.0 ml_), filtered through a phase separator cartridge and the solvent removed in vacuo to yield a yellow oil, which was purified by silica gel chromatography eluting with 50 percent heptane in DCM to yield the title compound (263 mg, 58percent).¹H NMR (400 MHz, CDCI₃): δ 3.90 (s, 3H), 4.44 (s, 2H), 7.25 (dd, 1 H), 7.41 (d, 1 H), 8.88 (d, 1 H).LCMS Rt = 3.29 minutes Molecular ion not observed

Reference： [1] Patent: US2002/169174, 2002, A1,
[2] European Journal of Organic Chemistry, 2005, # 2, p. 317 - 325
[3] Patent: WO2012/7868, 2012, A2, . Location in patent: Page/Page column 94-95
[4] Patent: US2007/88053, 2007, A1, . Location in patent: Page/Page column 19

2
[ 14503-45-8 ]
[ 320407-92-9 ]

Reference： [1] Journal of the Chemical Society, 1938, p. 1780,1782
[2] Patent: US6582351, 2003, B1,

3
[ 4903-09-7 ]
[ 320407-92-9 ]

Reference： [1] Journal of the Chemical Society, 1938, p. 1780,1782

4
[ 14425-64-0 ]
[ 109418-69-1 ]
[ 320407-92-9 ]
[ 25728-51-2 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1998, vol. 71, # 6, p. 1401 - 1407

5
[ 613233-75-3 ]
[ 109418-69-1 ]
[ 320407-92-9 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1998, vol. 71, # 6, p. 1401 - 1407

6
[ 320407-92-9 ]
[ 330784-47-9 ]

Reference： [1] Patent: US2016/75693, 2016, A1,
[2] Patent: US2016/75693, 2016, A1,

[ 320407-92-9 ] Synthesis Path-Downstream 1~35

1
[ 14503-45-8 ]
[ 320407-92-9 ]

Yield	Reaction Conditions	Operation in experiment
	With phosphorus tribromide; In dichloromethane; water;	PREPARATION 45 To a solution of 3-chloro-4-methoxybenzyl alcohol (164 g) in dichloromethane (800 ml) was added phosphorus tribromide (45.1 ml) under ice-cooing and the mixture was stirred at ambient temperature for an hour followed by adding water to the mixture. The separated aqueous layer was extracted with dichloromethane. The combined organic layers were washed with an aqueous saturated sodium bicarbonate solution and brine, dried over magnesium sulfate, and evaporated in vacuo. The oily residue was triturated with n-hexane to obtain 3-chloro-4-methoxybenzyl bromide (200 g) as a white powder. NMR(CDCl3, delta): 3.92 (3H, s), 4.45 (2H, s), 6.89 (1H, d, J=8 Hz), 7.27 (1H, d, J=8 Hz), 7.43 (1H, s).

Reference： [1]Journal of the Chemical Society,1938,p. 1780,1782
[2]Patent: US6582351,2003,B1

2
[ 14425-64-0 ]
[ 109418-69-1 ]
[ 320407-92-9 ]
[ 25728-51-2 ]

Reference： [1]Bulletin of the Chemical Society of Japan,1998,vol. 71,p. 1401 - 1407

3
[ 613233-75-3 ]
[ 109418-69-1 ]
[ 320407-92-9 ]
C₉H₁₁S⁽¹⁺⁾ [ No CAS ]

Reference： [1]Bulletin of the Chemical Society of Japan,1998,vol. 71,p. 1401 - 1407

4
[ 320407-92-9 ]
[ 191982-79-3 ]
C₂₇H₂₈ClN₅O₂ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 1291 - 1294

5
[ 22002-44-4 ]
[ 320407-92-9 ]

Yield	Reaction Conditions	Operation in experiment
82%	With azobisisobutyronitrile; In N-Bromosuccinimide; water;	3-Chloro-4-methoxytoluene 8 (2.6 mL, 19.2 mmol) was dissolved in dichlomethane (30 mL) and N-bromosuccinimide (3.75 g, 21.1 mmol) was added followed by AIBN (36.0 mg). The reaction was heated to reflux for 19 hrs., then cooled to room temperature and the precipitate was filtered off. The filtrate was diluted with dichloromethane and washed with 0.5 M aqueous sodium bicarbonate, followed by water. The organic mixture was dried over sodium sulfate, filtered and concentrated under vacuum to yield 9 (4.73 g, 82%). The benzyl bromide was used as the crude material without further purification. 1H NMR (400 MHz, CDCl3): delta 7.42 (d, 1H, J=2.4 Hz), 7.26 (dd, 1H, J=2.4 Hz, J=8.4 Hz), 6.88 (d, 1H, J=8.4 Hz), 4.44 (s, 2H), 3.90 (s, 3H).
58%	With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 4.5h;Reflux;	Preparation 594-(Bromomethyl)-2-chloro-1 -methoxybenzeneTo a solution of 2-chloro-1 -methoxy-4-methylbenzene (300 mg, 1 .92 mmol) in carbon tetrachloride (1 0.0 ml_) was added N-bromosuccinimide (445 mg, 2.50 mmol) and benzoylperoxide (4.6 mg, 0.0192 mmol) and the reaction heated to reflux for 4.5 hours. The reaction mixture was allowed to cool to room temperature, diluted with DCM (20.0 ml_) and partitioned with a saturated aqueous solution of sodium hydrogen peroxide (30.0 ml_). The organic layer was separated and the aqueous extracted with DCM (30 ml_). The combined organics were washed with brine (50.0 ml_), filtered through a phase separator cartridge and the solvent removed in vacuo to yield a yellow oil, which was purified by silica gel chromatography eluting with 50 % heptane in DCM to yield the title compound (263 mg, 58%).1H NMR (400 MHz, CDCI3): delta 3.90 (s, 3H), 4.44 (s, 2H), 7.25 (dd, 1 H), 7.41 (d, 1 H), 8.88 (d, 1 H).LCMS Rt = 3.29 minutes Molecular ion not observed
	With N-Bromosuccinimide; dibenzoyl peroxide; In 1,2-dichloro-ethane; for 3h;Heating / reflux;	A solution of 4-chloro-3-methoxy-toluene (30a; 0.5 g; 3.2 mmol), NBS (0.57 g; 3.2 mmol) and benzoyl peroxide (0.031 g; 0.13 mmol) and 32 mL of DCE were heated at reflux for 3 h. The reaction mixture was cooled, diluted with DCM and washed with water and brine. The organic extract was dried, filtered and evaporated to yield the bromomethyl compound 30b which was used without further purification.

Reference： [1]Patent: US2002/169174,2002,A1
[2]European Journal of Organic Chemistry,2005,p. 317 - 325
[3]Patent: WO2012/7868,2012,A2 .Location in patent: Page/Page column 94-95
[4]Patent: US2007/88053,2007,A1 .Location in patent: Page/Page column 19

6
[ 320407-92-9 ]
[ 81477-94-3 ]
[ 848044-17-7 ]

Reference： [1]European Journal of Organic Chemistry,2005,p. 317 - 325

7
[ 320407-92-9 ]
[ 848044-18-8 ]

Reference： [1]European Journal of Organic Chemistry,2005,p. 317 - 325

8
[ 4903-09-7 ]
[ 320407-92-9 ]

Reference： [1]Journal of the Chemical Society,1938,p. 1780,1782

9
[ 320407-92-9 ]
[ 82380-18-5 ]
C₁₆H₁₂ClN₃O₂ [ No CAS ]

Reference： [1]Patent: WO2005/123688,2005,A2 .Location in patent: Page/Page column 59

10
[ 53312-81-5 ]
[ 320407-92-9 ]
[ 1485237-84-0 ]
C₂₃H₁₉Cl₂FN₂O₂ [ No CAS ]

Reference： [1]Patent: WO2005/123688,2005,A2 .Location in patent: Page/Page column 60

11
[ 320407-32-7 ]
[ 320407-92-9 ]
1-(3-chloro-4-methoxybenzyl)-6-cyano-3-(trans-4-hydroxycyclohexyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In chloroform; water; N,N-dimethyl-formamide; mineral oil;	EXAMPLE 33 Sodium hydride (60% dispersion in mineral oil, 3.58g) was added portionwise to a solution 6-cyano-3-(trans-4-hydroxycyclohexyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridin-2-one (21 g) in N,N-dimethylformamide (210 ml) at 0 C., and the mixture was stirred at ambient temperature for an hour. After adding <strong>[320407-92-9]3-chloro-4-methoxybenzyl bromide</strong> (20.1 g) at ambient temperature, the reaction mixture was stirred at same temperature for 3 hours and partitioned between ethyl acetate and water. The aqueous layer was extracted with ethyl acetate (twice). The combined organic layer was washed with water (twice) and brine, and dried over magnesium sulfate. After evaporation of the solvent, the residue was purified by a silica gel column chromatography eluding with 5% methanol in chloroform and crystallization from ethanol. The crude crystals were suspended in water (400 ml) and stirred at 65 C. for 14 hours to give 1-(3-chloro-4-methoxybenzyl)-6-cyano-3-(trans-4-hydroxycyclohexyl)-2,3-dihydro-1H-imidazo[4,5-b]pyridin-2-one (19.9 g) as a colorless solid. NMR(DMSO-d6, delta): 1.25-1.40 (2H, m), 1.68-1.77 (2h, m), 1.90-2.00 (2H, m), 2.26-2.44 (2H, m), 3.42-3.55 (1H, m), 3.82 (3H, s), 4.22-4.35 (1H, m), 4.68 (1H, d, J=5.5 Hz), 4.98 (2H, s), 7.12 (1H, d, J=8.5 Hz), 7.35 (1H, dd, J=8.5, 2.0 Hz), 7.52 (1H, d, J=2.0 Hz), 8.10 (1H,d,J=2.0Hz), 8.48(1H, d, J=2.0 Hz).

Reference： [1]Patent: US6582351,2003,B1

12
[ 320407-33-8 ]
[ 320407-92-9 ]
[ 320409-29-8 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; methanol; N,N-dimethyl-formamide; mineral oil;	EXAMPLE 3 To a solution of 3-(2-acetoxy-1,1-dimethylethyl)-6-trifluoromethyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-2-one (150 mg) in anhydrous N,N-dimethylformamide (1.5 mL) was added portionwise sodium hydride (20.8 mg, 60% dispersion in mineral oil) at 5 C. under nitrogen atmosphere, and the mixture was stirred at room temperature for 30 minutes. After adding 3-chloro-4-methoxybenzylbromide (117 mg), the mixture was stirred at room temperature for 4 hours. After adding tetrahydrofuran (2 mL), methanol (1 mL) and 1N-sodium hydroxide solution (1 mL), the mixture was refluxed for an hour. After cooling to room temperature, the mixture was concentrated in vacuo. The residue was partitioned between ethyl acetate and water. The separated organic layer was washed successively with water, 1N-hydrochloric acid, an aqueous saturated sodium hydrogencarbonate solution and brine. The organic layer was dried over magnesium sulfate and evaporated in vacuo. The residual solid was washed with diethyl ether to give 1-(3-chloro-4-methoxybenzyl)-3-(1,1-dimethyl-2-hydroxyethyl)-6-trifluoromethyl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-2-one (161.6 mg) as an orange solid. mp. 195-197 C. NMR(DMSO-d6, delta): 1.73(6H, s), 3.82(3H, s), 3.88(2H, d, J=6.5 Hz), 4.89(1H, t, J=6.5 Hz), 5.03(2H, s), 7.12(1H, d, J=8.5 Hz), 7.31(1H, dd, J=8.5, 2.5 Hz), 7.49(1H, d, J=2.5 Hz), 7.91(1H, d, J=1.5 Hz), 8.35(1H, d, J=1.5 Hz). MS m/z: 430(M++1).

Reference： [1]Patent: US6582351,2003,B1

Yield	Reaction Conditions	Operation in experiment
96%		3-Chloro-4-methoxybenzyl Bromide 96% yield NMR (CDCl3): d 3.9 (s, 3H), 4.45 (s, 2H), 6.9 (d, 1H), 7.25 (dd, 1H), 7.4 (d, 1H).

14
[ 320407-92-9 ]
[ 7569-58-6 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium cyanide; In ethanol; water; at 20℃;	The 28 g (0.166 mmol) of 30b from the previous step, NaCN (28 g; 0.58 mmol; 3.5 equiv.) and 500 mL of 90% aqueous EtOH were stirred at RT overnight. The crude residue was partitioned between EtOAc/H2O (359 mL of each), washed with brine, dried, filtered and evaporated. The crude product was purified by SiO2 chromatography eluting with a EtOAc/hexane gradient (100 to 90% hexane) to afford 21 g of 30c.

Reference： [1]Patent: US2007/88053,2007,A1 .Location in patent: Page/Page column 19

15
[ 320407-92-9 ]
[ 63550-21-0 ]

Yield	Reaction Conditions	Operation in experiment
83%		Thiourea (3.04g, 0.04 mol) was added to a solution of <strong>[320407-92-9]3-chloro-4-methoxybenzyl bromide</strong> (4.0g, 0.02 mol) in ethanol (200 ml) and refluxed for 16 hours. The reaction mixture was concentrated in vacuo and the residue was subsequently dissolved in aqueous sodium hydroxide solution (30g, 0.75 mol in 300 ml water) and heated at 80§C for one hour. The reaction mixture was cooled with an ice bath and acidified by addition of concentrated hydrochloric acid. The product was isolated by extraction three times into diethyl ether. The combined organic phases were dried over anhydrous magnesium sulfate, filtered and concentrated in vacuo, to give the sub-title compound as a colourless oil in 83% yield (3.0g). NMR deltaH (CDCI3) 7.34 (1H, m,), 7.18 (1H, dd,), 6.86 (1H, d), 3.89 (3H, s), 3.68 (2H, d), 1.76 (1H, t).

Reference： [1]Patent: EP1348709,2003,A2 .Location in patent: Page/Page column 14-15

16
[ 320407-92-9 ]
[ 71-30-7 ]
N-(3-chloro-4-methoxybenzyl)cytosine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90.2%	With triethylamine; potassium iodide; In ethanol; at 50 - 80℃; for 3h;	2.22 g of cytosine (20 mmol), 2.0 g of triethylamine (20 mmol), 0.2 g of potassium iodide (1% eq) and 50 mL of anhydrous ethanol were added to a three-necked flask, heated to 50-55 C. and stirred until dissolved to a homogeneous system. 5.60 g of 3-chloro-4-methoxy-benzyl bromide (III) (24 mol) solution was added dropwise to the reaction solution slowly, then heated to 80 C. to continue 3 hours, then the reaction ended with the TLC monitoring. The mixture was cooled down to room temperature, and filtered to remove triethylamine hydrobromide. The filtrate was adjusted to pH 4-5 with hydrochloric acid. Ethanol was recovered under the reduced pressure and residue was recrystallized using ethyl acetate to get 4.78 g off-white solid N-(3-chloro-4-methoxybenzyl) cytosine (V) 4.78 g, with the yield of 90.2%.

Reference： [1]Patent: US2016/75693,2016,A1 .Location in patent: Paragraph 0033

17
[ 320407-92-9 ]
[ 330784-47-9 ]

Reference： [1]Patent: US2016/75693,2016,A1
[2]Patent: US2016/75693,2016,A1

18
[ 320407-92-9 ]
4-[(3-chloro-4-methoxybenzyl)amino]-2-[2-(hydroxymethyl)-1-pyrrolidinyl]pyrimidine [ No CAS ]

Reference： [1]Patent: US2016/75693,2016,A1

19
[ 320407-92-9 ]
6-(3-chloro-4-methoxy-benzylamino)-1,2-dihydropyrimidin-2-one-5-(N-2-methylpyrimidinyl)formamide [ No CAS ]

Reference： [1]Patent: US2016/75693,2016,A1

20
5-methoxy-2,3-dihydro-1H-indene-1-carbonitrile [ No CAS ]
[ 320407-92-9 ]
1-(3-chloro-4-methoxybenzyl)-5-methoxy-2,3-dihydro-1H-indene-1-carbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%		General procedure: To a solution of 23 (866mg, 5.0mmol) in THF (15.0mL) was added dropwise lithium diisopropylamide (LDA) (1.13M in THF and hexane, 5.3mL, 6.0mmol) at -78C, and the mixture was stirred at the same temperature for 15min. A solution of 4-methoxybenzyl chloride 26a (1.02g, 6.5mmol) in THF (5.0mL) was added dropwise to the mixture, and the reaction mixture was stirred at the same temperature for 30min, and then at room temperature for 2h. The reaction mixture was poured into aqueous NH4Cl solution, and the resulting mixture was extracted with EtOAc. The extract was washed with water and brine, dried over anhydrous Na2SO4, and then concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (gradient: 10-25% EtOAc in hexane) to give 27a (797mg, 54%) as a white solid (mp 118-120C).

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 5895 - 5910

21
5-methoxy-2,3-dihydro-1H-indene-1-carbonitrile [ No CAS ]
[ 320407-92-9 ]
1-(3-chloro-4-hydroxybenzyl)-5-hydroxy-2,3-dihydro-1H-indene-1-carbonitrile [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 5895 - 5910

22
6-methyl-3-(tetrahydro-2H-pyran-4-yl)imidazo[1,5-a]pyrazin-8(7H)-one [ No CAS ]
[ 320407-92-9 ]
7-(3-chloro-4-methoxybenzyl)-6-methyl-3-(tetrahydro-2H-pyran-4-yl)imidazo[1,5-a]pyrazin-8(7H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
65%	With caesium carbonate; In N,N-dimethyl-formamide; at 60℃; for 2h;	A mixture of 6-methyl-3-(tetrahydro-2H-pyran-4-yl)im idazo[1 ,5-a]pyrazin-8(7H)-one (100mg, 427 pmol), <strong>[320407-92-9]4-(bromomethyl)-2-chloro-1-methoxybenzene</strong> (151 mg, 643 pmol) and0s2003 (279 mg, 858 pmol) in DMF (3 mL) was stirred at 60C for 2 hours. The mixture wasfiltered and the filtrate was concentrated under vacuum. The residue was purified by silicagel chromatography (detroleum ether/ethyl acetate=10/1, 0/1) to afford 7-(3-chloro-4- methoxybenzyl)-6-methyl-3-(tetrahydro-2H-pyran-4-yl)im idazo[1 ,5-a]pyrazin-8(7H)-one (110 mg, 65% yield).1H NMR (ODd3 400 MHz): 7.93 (s, 1 H), 7.24 (d, J = 0.8 Hz, 1 H), 7.12 - 7.10 (m, 1 H), 6.88(d, J= 8.4 Hz, 1H), 6.75 (s, 1H), 5.15 (s, 2H), 4.13 (d, J= 10.4 Hz, 2H), 3.88 (s, 3H), 3.62-3.56 (m, 2H), 3.12-3.06 (m, 1H), 2.20-2.09 (m, 5H), 1.89 (d, J= 13.2 Hz, 2H).LC-MS: tR = 2.414 mm (method 3), m/z = 388.1 [M + H].
65%	With caesium carbonate; In N,N-dimethyl-formamide; at 60℃; for 2h;	A mixture of 6-methyl-3-(tetrahydro-2H-pyran-4-yl)imidazo[1 ,5-a]pyrazin-8(7H)-one (100 mg, 427 muiotaetaomicronIota), <strong>[320407-92-9]4-(bromomethyl)-2-chloro-1-methoxybenzene</strong> (151 mg, 643 pmol) and CS2CO3 (279 mg, 858 muetaetaomicronIota) in DMF (3 mL) was stirred at 60C for 2 hours. The mixture was filtered and the filtrate was concentrated under vacuum. The residue was purified by silica gel chromatography (detroleum ether/ethyl acetate=10/1 , 0/1 ) to afford 7-(3-chloro-4- methoxybenzyl)-6-methyl-3-(tetrahydro-2H-pyran-4-yl)imidazo[1 ,5-a]pyrazin-8(7H)-one (1 10 mg, 65% yield). 1H NMR (CDCI3 400 MHz): LC-MS: tR = 2.414 min (method 3), m/z = 388.1 [M + H]+.
65%	With caesium carbonate; In N,N-dimethyl-formamide; at 60℃; for 2h;	A mixture of 6-methyl-3-(tetrahydro-2/-/-pyran-4-yl)imidazo[1 ,5-a]pyrazin-8(7H)-one (100 mg, 427 pmol), <strong>[320407-92-9]4-(bromomethyl)-2-chloro-1-methoxybenzene</strong> (151 mg, 643 pmol) and CS2CO3 (279 mg, 858 pmol) in DMF (3 mL) was stirred at 60C for 2 hours. The mixture was filtered and the filtrate was concentrated under vacuum. The residue was purified by silica gel chromatography (detroleum ether/ethyl acetate=10/1 , 0/1 ) to afford 7-(3-chloro-4- methoxybenzyl)-6-methyl-3-(tetrahydro-2H-pyran-4-yl)imidazo[1 ,5-a]pyrazin-8(7H)-one (1 10 mg, 65% yield). (1023) NMR (CDCI3 400 MHz): 5 7.93 (s, 1 H), 7.24 (d, J = 0.8 Hz, 1 H), 7.12 - 7.10 (m, 1 H), 6.88 (d, J = 8.4 Hz, 1 H), 6.75 (s, 1 H), 5.15 (s, 2H), 4.13 (d, J = 10.4 Hz, 2H), 3.88 (s, 3H), 3.62 - 3.56 (m, 2H), 3.12 - 3.06 (m, 1 H), 2.20 - 2.09 (m, 5H), 1.89 (d, J = 13.2 Hz, 2H). (1024) LC-MS: tR = 2.414 min (method 3), m/z = 388.1 [M + H]+.

Reference： [1]Patent: WO2016/174188,2016,A1 .Location in patent: Page/Page column 94; 95
[2]Patent: WO2018/78038,2018,A1 .Location in patent: Page/Page column 92
[3]Patent: WO2018/78042,2018,A1 .Location in patent: Page/Page column 95

23
[ 320407-92-9 ]
5-ethoxycarbonylcytosine [ No CAS ]
6-(3-chloro-4-methoxy-phenylmethylamino)-2-hydroxypyrimidine-5-carboxylic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96.5%	With potassium carbonate; potassium iodide; In dichloromethane; at 25 - 30℃;	60 g of intermediate II (0.327 mol) was dissolved in 300 ml of dichloromethane, and 90.5 g of potassium carbonate(0 · 655piomicron1, Mu = 138 · 21) and 0.6 g potassium iodide (1%, Mu = 138 · 21)And then add 81.8g of compound 2 (3.47mol, Mu = 235.5), keep the temperature at 25-30 C for 3-4 hours, TLC control reaction is complete, the filter, the filtrate under reduced pressure, add 200ml methanol 25-30 C for 0.5-1 hours, filtered, washed with 50 ml of methanol and dried to give 106.8 g of intermediate III in 96.5% yield; ESI (m / z): 338

Reference： [1]Patent: CN104530015,2017,B .Location in patent: Paragraph 0043; 0044

24
[ 320407-92-9 ]
6-(3-chloro-4-methoxy-phenylmethylamino)-2-(2-hydroxymethylpyrrolidinyl)tritiated-5-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Patent: CN104530015,2017,B

25
[ 320407-92-9 ]
6-(3-chloro-4-methoxy - benzyl-amino)-2 (2-hydroxymethyl-pyrrolidinyl) pyrimidine-5-carboxylic acid [ No CAS ]

Reference： [1]Patent: CN104530015,2017,B

26
[ 320407-92-9 ]
C₂₃H₂₈ClN₇O₃ [ No CAS ]

Reference： [1]Patent: CN104530015,2017,B

27
[ 577-71-9 ]
[ 320407-92-9 ]
3-chloro-N-(3,4-dinitrophenyl)-4-methoxybenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29.4%	With sodium hydride; In N,N-dimethyl-formamide; at 20 - 60℃; for 24h;Inert atmosphere;	1003521 To a stirring solution of 3,4-dinitrophenol (150 mg, 0.81 mmol) and sodium hydride (29.33 mg, 1.22 mmol) in DMF (8 ml) under nitrogen, was added <strong>[320407-92-9]4-(bromomethyl)-2-chloro-1-methoxybenzene</strong> (191.88 mg, 0.81 mmol) and the reaction left at RT for 19 hrs. The reaction was then heated to 60C for a further 5 hrs, prior to allowing it to cool and removing the solvent in vacuo. EtOAc (20 ml) and water (10 ml) were added to the resulting residue and the organic fraction separated before extracting the aqueous layer with EtOAc (3 x 20 ml). The combined organics were washed with brine (10 ml), dried over Na2SO4, filtered and concentrated to an orange oil. Purification by chromatography gave the title compound as a yellow solid. (83.6 mg, 29.4%). METCR1673 Generic 2 minutes MJZ (ES+) 336.9, Retention time 1.49 mm.1H NMR (500 MHz, DMSO-d6) 6 8.27 (d, J = 9.2 Hz, IH), 7.85 (d, J = 2.7 Hz, 1H), 7.59 (d, J =2.1 Hz, IH), 7.48 (dd, J 9.2, 2.7 Hz, lH), 7.44 (dd, J = 8.5, 2.1 Hz, IH), 7.19 (d, J = 8.5 Hz, 1H), 5.25 (s, 2H), 3.87 (s, 3H).

Reference： [1]Patent: WO2017/45751,2017,A1 .Location in patent: Paragraph 00352

28
[ 320407-92-9 ]
N-(3-amino-1H-indazol-6-yl)-3-chloro-4-methoxybenzamide [ No CAS ]

Reference： [1]Patent: WO2017/45751,2017,A1

29
[ 320407-92-9 ]
(trans)-3-(5-fluoro-2-methoxyphenoxy)-N-(piperidin-4-yl)cyclobutanecarboxamide hydrochloride [ No CAS ]
(trans)-N-(1-(3-chloro-4-methoxybenzyl)piperidin-4-yl)-3-(5-fluoro-2-methoxyphenoxy)cyclobutanecarboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
69%	With triethylamine; In N,N-dimethyl-formamide; for 3h;	To a DMF (10 mL) solution of (frans)-3-(5-fluoro-2-methoxyphenoxy)-/V-(piperidin-4- yl)cyclobutanecarboxamide hydrochloride (Intermediate 74) (100 mg, 0.279 mmol) and 4- (bromomethyl)-2-chloro-1 -methoxybenzene (79 mg, 0.33 mmol) was added triethylamine (0.19 mL, 1 .4 mmol). After 3 h, the mixture was loaded onto a semi-prep HPLC (NH4OH as modifier) to afford the title compound as a light tan solid (92 mg, 69%). 1H NMR (400 MHz, CDCI3) delta 1 .40-1 .52 (m, 2 H), 1 .92 (d, J = 1 1 Hz, 2 H), 2.06-2.18 (m, 2 H), 2.44-2.55 (m, 2 H), 2.69-2.84 (m, 4 H), 2.88-2.95 (m, 1 H), 3.41 (s, 2 H), 3.75-3.83 (m, 1 H), 3.84 (s, 3 H), 3.89 (s, 3 H), 4.89- 4.97 (m, 1 H), 5.29 (d, J = 8 Hz, 1 H), 6.48 (dd, J = 10, 3 Hz, 1 H), 6.58 (td, J = 8, 3 Hz, 1 H), 6.77 (dd, J = 9, 5 Hz, 1 H), 6.86 (d, J = 8 Hz, 1 H), 7.14 (dd, J = 8, 2 Hz, 1 H), 7.34 (d, J = 2 Hz, 1 H); LC-MS (LC-ES) M+H = 477.

Reference： [1]Patent: WO2018/69863,2018,A1 .Location in patent: Page/Page column 374-375

30
[ 320407-92-9 ]
[ 871708-06-4 ]

Reference： [1]Patent: WO2005/123688,2005,A2

31
[ 320407-92-9 ]
[ 82380-18-5 ]
[ 871708-06-4 ]

Reference： [1]Patent: WO2005/123688,2005,A2

32
[ 320407-92-9 ]
5-[[(3-chloro-4-methoxyphenyl)methyl]thio]-7-[[(1R)-2-hydroxy-1-methylethyl]amino]thiazolo[4,5-d]pyrimidin-2(3H)-one [ No CAS ]

Reference： [1]Patent: EP1348709,2003,A2

33
[ 320407-92-9 ]
tert-butyl (5RS)-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate [ No CAS ]
tert-butyl (5RS)-2-(3-chloro-4-methoxybenzyl)-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
74%	With caesium carbonate; In acetonitrile;	tert-Butyl (5RS)-2-(3-chloro-4-methoxybenzyl)-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (Racemate) tert-Butyl (5RS)-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (racemate) (300 mg, 1.25 mmol) was initially charged in acetonitrile (6.0 ml). Caesium carbonate (613 mg, 1.88 mmol) and <strong>[320407-92-9]4-(bromomethyl)-2-chloro-1-methoxybenzene</strong> (314 mg, 99% purity, 1.32 mmol, CAS 320407-92-9) were subsequently added. After stirring overnight, the reaction mixture was admixed at room temperature with water and ethyl acetate. The organic phase was removed and the aqueous phase was extracted three times with ethyl acetate. The combined organic phases were washed with saturated aqueous sodium chloride solution, dried over sodium sulphate and filtered, and the filtrate was concentrated. The residue was purified via preparative HPLC (Chromatorex C18, 10 mum, 125 mm*30 mm; eluent: acetonitrile/water gradient). The product-containing fractions were concentrated under reduced pressure, and 365 mg (74% of theory) of the title compound were obtained. LC-MS (Method 4): Rt=0.96 min; MS (ESIpos): m/z=393 [M]

Reference： [1]Patent: US2019/160048,2019,A1 .Location in patent: Paragraph 1006-1008

34
[ 10349-57-2 ]
[ 320407-92-9 ]
(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hexane-2-ol [ No CAS ]
C₂₈H₃₁ClNO₃⁽¹⁺⁾*Br^(1-) [ No CAS ]

Reference： [1]ACS Catalysis,2020,vol. 10,p. 5243 - 5249

35
[ 10349-57-2 ]
[ 320407-92-9 ]
(1R,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]hexane-2-ol [ No CAS ]
C₃₅H₃₇ClN₂O₃ [ No CAS ]

Reference： [1]ACS Catalysis,2020,vol. 10,p. 5243 - 5249

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H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 320407-92-9 ] {[proInfo.proName]}

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Lipophilicity

Druglikeness

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[ 320407-92-9 ] Synthesis Path-Upstream 1~6

[ 320407-92-9 ] Synthesis Path-Downstream 1~35

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Avanafil Intermediates

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Aryls

Bromides

Chlorides

Ethers

Benzyl Bromides

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[ 320407-92-9 ]

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[ 320407-92-9 ]